5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine
Properties
- Molecular formula
- C14H14ClFN8
- Molar mass
- 348.77 g/mol
- Exact mass
- 348.1014 Da
- logP
- 3.01Crippen estimate
- Polar surface area
- 104.3 Ų
- H-bond donors / acceptors
- 3 / 7
- Rotatable bonds
- 5
- Stereocentres
- Sin SMILES atom order
Hazards
Danger
- H301 Toxic if swallowed75% of notifiers
- H302 Harmful if swallowed25% of notifiers
- H361 Suspected of damaging fertility or the unborn child75% of notifiers
- H372 Causes damage to organs through prolonged or repeated exposure75% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P260, P264, P270, P280, P301+P316, P301+P317, P318, P319, P321, P330, P405, P501
Identifiers
CAS number
935666-88-9SMILES
CC1=CC(=NN1)NC2=NC(=NC=C2Cl)N[C@@H](C)C3=NC=C(C=N3)FInChIKey
PDOQBOJDRPLBQU-QMMMGPOBSA-NInChI
InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1Characterization data
Calculated from the structure, in the form journals print them.
[M + H]+
[M + H]+ Calcd for C14H15ClFN8 349.1087[M + Na]+
[M + Na]+ Calcd for C14H14ClFN8Na 371.0906[M − H]−
[M − H]− Calcd for C14H13ClFN8 347.0941Elemental analysis
Anal. Calcd for C14H14ClFN8: C, 48.21; H, 4.05; N, 32.13.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine
Similar compounds
5-Fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-3-pyridinecarbonitrile905586-69-844 % similar
Pralsetinib2097132-94-832 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.