2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C25H20FN9O — CID 118677572

IUPAC2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc2nc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)n(-c3cc(F)cc(C#N)c3)c(=O)c12
InChIInChI=1S/C25H20FN9O/c1-12-3-2-4-18-19(12)24(36)35(16-8-13(10-27)7-15(26)9-16)23(31-18)20(14-5-6-14)32-22-17(11-28)21(29)33-25(30)34-22/h2-4,7-9,14,20H,5-6H2,1H3,(H5,29,30,32,33,34)/t20-/m0/s1
InChIKeyNRJSHKSODUMLII-FQEVSTJZSA-N
MW481.50 g/mol
LogP3.09
Rot. Bonds5

About 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677572) has the molecular formula C25H20FN9O and a molecular weight of 481.50 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118677572
Molecular FormulaC25H20FN9O
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Name2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cccc2nc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)n(-c3cc(F)cc(C#N)c3)c(=O)c12
InChIInChI=1S/C25H20FN9O/c1-12-3-2-4-18-19(12)24(36)35(16-8-13(10-27)7-15(26)9-16)23(31-18)20(14-5-6-14)32-22-17(11-28)21(29)33-25(30)34-22/h2-4,7-9,14,20H,5-6H2,1H3,(H5,29,30,32,33,34)/t20-/m0/s1
InChIKeyNRJSHKSODUMLII-FQEVSTJZSA-N
XLogP3.09
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677574
5-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-4-oxoquinazolin-3-yl]pyridine-3-carboxamide
CID 118571316
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677808
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[1-[3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90234961
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408
3-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-3-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 118677550
2,4-diamino-6-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235683
2,4-diamino-6-[[(S)-[3-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-5-chloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118572564

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118677572) is 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is Cc1cccc2nc([C@@H](Nc3nc(N)nc(N)c3C#N)C3CC3)n(-c3cc(F)cc(C#N)c3)c(=O)c12.
What is the InChIKey of 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NRJSHKSODUMLII-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20FN9O/c1-12-3-2-4-18-19(12)24(36)35(16-8-13(10-27)7-15(26)9-16)23(31-18)20(14-5-6-14)32-22-17(11-28)21(29)33-25(30)34-22/h2-4,7-9,14,20H,5-6H2,1H3,(H5,29,30,32,33,34)/t20-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 481.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).