2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile

C21H15ClF3N9O — CID 118575654

IUPAC2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)nc(N)nc1C(F)F
InChIInChI=1S/C21H15ClF3N9O/c22-12-6-9(23)5-10-15(12)30-19(34(20(10)35)13-3-4-28-33-13)14(8-1-2-8)29-18-11(7-26)16(17(24)25)31-21(27)32-18/h3-6,8,14,17H,1-2H2,(H,28,33)(H3,27,29,31,32)/t14-/m0/s1
InChIKeyFUUNPGDGABPGLU-AWEZNQCLSA-N
MW501.86 g/mol
LogP3.65
Rot. Bonds6

About 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile

2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 118575654) has the molecular formula C21H15ClF3N9O and a molecular weight of 501.86 g/mol. Its IUPAC name is 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
PubChem CID118575654
Molecular FormulaC21H15ClF3N9O
Molecular Weight501.86 g/mol
Exact Mass501.10
IUPAC Name2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)nc(N)nc1C(F)F
InChIInChI=1S/C21H15ClF3N9O/c22-12-6-9(23)5-10-15(12)30-19(34(20(10)35)13-3-4-28-33-13)14(8-1-2-8)29-18-11(7-26)16(17(24)25)31-21(27)32-18/h3-6,8,14,17H,1-2H2,(H,28,33)(H3,27,29,31,32)/t14-/m0/s1
InChIKeyFUUNPGDGABPGLU-AWEZNQCLSA-N
XLogP3.65
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.86
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (CID 118575654) is 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is N#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2ccn[nH]2)C2CC2)nc(N)nc1C(F)F.
What is the InChIKey of 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is FUUNPGDGABPGLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H15ClF3N9O/c22-12-6-9(23)5-10-15(12)30-19(34(20(10)35)13-3-4-28-33-13)14(8-1-2-8)29-18-11(7-26)16(17(24)25)31-21(27)32-18/h3-6,8,14,17H,1-2H2,(H,28,33)(H3,27,29,31,32)/t14-/m0/s1.
What are the key properties of 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 501.86 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).