6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one

C30H30F2N6O3CAS 2252403-56-6560.61 g/mol

Open in Covalent MOL file
ONNNONNNOHFF
AlkeneAmideAryl halidePhenolTertiary amine

Properties

Molecular formula
C30H30F2N6O3
Molar mass
560.61 g/mol
Exact mass
560.2347 Da
logP
4.48Crippen estimate
Polar surface area
104.5 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
2252403-56-6
SMILES
C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey
NXQKSXLFSAEQCZ-SFHVURJKSA-N
InChI
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.15 (d, J = 4.9 Hz, 1H), 7.61 (d, J(H,F) = 8.8 Hz, 1H), 7.34 (td, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 6.86 (d, J = 4.9 Hz, 1H), 6.85 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.80 (dd, J = 7.7, 1.6 Hz, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 5.30 (br s, 1H), 3.52 (t, J = 7.0 Hz, 2H), 3.52 (d, J = 7.0 Hz, 2H), 3.05 (sept, J = 7.0 Hz, 1H), 3.01 (t, J = 7.0 Hz, 2H), 3.01 (sext, J = 7.0 Hz, 1H), 2.35 (s, 3H), 1.26 (d, J = 7.0 Hz, 6H), 1.22 (d, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 165.8, 163.8 (dd, J(C,F) = 245.0, 3.2 Hz), 162.0, 161.8, 158.6, 155.1 (dd, J(C,F) = 8.0, 3.2 Hz), 153.4 (dd, J(C,F) = 245.0, 3.2 Hz), 153.3 (d, J(C,F) = 3.2 Hz), 148.1 (dd, J(C,F) = 21.0, 8.0 Hz), 145.4, 137.2, 132.2, 129.8, 129.7 (d, J(C,F) = 8.0 Hz), 128.3, 124.7 (d, J(C,F) = 8.0 Hz), 122.2, 120.1 (d, J(C,F) = 21.0 Hz), 114.3 (dd, J(C,F) = 21.0, 8.0 Hz), 111.6 (d, J(C,F) = 3.2 Hz), 107.2 (d, J(C,F) = 21.0 Hz), 57.6, 52.5, 50.6, 44.4, 41.4, 23.6, 19.8, 19.4.
[M + H]+
[M + H]+ Calcd for C30H31F2N6O3 561.2420
[M + Na]+
[M + Na]+ Calcd for C30H30F2N6NaO3 583.2240
[M − H]−
[M − H]− Calcd for C30H29F2N6O3 559.2275
Elemental analysis
Anal. Calcd for C30H30F2N6O3: C, 64.28; H, 5.39; N, 14.99.

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Names and synonyms

2 names
  • Pyrido[2,3-d]pyrimidin-2(1H)-one, 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]-
  • Sotorasib

Work with 6-Fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(1-methylethyl)-3-pyridinyl]-4-[(2S)-2-methyl-4-(1-oxo-2-propen-1-yl)-1-piperazinyl]pyrido[2,3-d]pyrimidin-2(1H)-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sotorasib2296729-00-3

Similar compounds

Ars-16201698055-85-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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