N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide

C23H26IN7O2SCAS 702675-74-9591.47 g/mol

Open in Covalent MOL file
NOHNNHNNNHNHOSI
AmideAryl halideSecondary amineUrea

Properties

Molecular formula
C23H26IN7O2S
Molar mass
591.47 g/mol
Exact mass
591.0913 Da
logP
4.75Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
702675-74-9
SMILES
C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I
InChIKey
VAVXGGRQQJZYBL-UHFFFAOYSA-N
InChI
InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.90 (s, 1H), 7.73 (dd, J = 3.5, 1.0 Hz, 1H), 7.43 (dd, J = 4.9, 1.0 Hz, 1H), 7.24 (m, J = 7.7 Hz, 1H), 7.22 (dd, J = 4.9, 3.5 Hz, 1H), 7.18 (t, J = 1.6 Hz, 1H), 7.13 (m, J = 7.7, 1.6 Hz, 1H), 6.78 (dt, J = 7.7, 1.6 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.00 (br s, 1H), 3.60 (br s, 1H), 3.60 (br s, 1H), 3.41 (t, J = 7.0 Hz, 4H), 3.28 (td, J = 7.0, 5.0 Hz, 2H), 3.20 (t, J = 7.0 Hz, 2H), 1.91 (t, J = 7.0 Hz, 4H), 1.91 (quint, J = 7.0 Hz, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 188.5, 168.3, 166.8, 166.4, 158.6, 143.2, 138.9, 130.6, 129.4, 127.4, 126.1, 125.7, 113.3, 112.8, 109.6, 66.1, 45.0, 39.4, 39.4, 38.5, 23.3.
[M + H]+
[M + H]+ Calcd for C23H27IN7O2S 592.0986
[M + Na]+
[M + Na]+ Calcd for C23H26IN7NaO2S 614.0806
[M − H]−
[M − H]− Calcd for C23H25IN7O2S 590.0841
Elemental analysis
Anal. Calcd for C23H26IN7O2S: C, 46.71; H, 4.43; N, 16.58; S, 5.42.

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Names and synonyms

3 names
  • 1-Pyrrolidinecarboxamide, N-[3-[[5-iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-
  • BX 795
  • N-(3-((5-Iodo-4-((3-((2-thienylcarbonyl)amino)propyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide

Work with N-[3-[[5-Iodo-4-[[3-[(2-thienylcarbonyl)amino]propyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide

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

Similar compounds

Bx-912702674-56-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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