4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

C22H16ClF2N7O — CID 118677920

IUPAC4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C22H16ClF2N7O/c1-10(28-20-15(9-26)19(27)29-11(2)30-20)21-31-17-5-3-4-16(23)18(17)22(33)32(21)14-7-12(24)6-13(25)8-14/h3-8,10H,1-2H3,(H3,27,28,29,30)/t10-/m0/s1
InChIKeyPKRWLPKCJUWDMD-JTQLQIEISA-N
MW467.87 g/mol
LogP4.04
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 118677920) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
PubChem CID118677920
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=1S/C22H16ClF2N7O/c1-10(28-20-15(9-26)19(27)29-11(2)30-20)21-31-17-5-3-4-16(23)18(17)22(33)32(21)14-7-12(24)6-13(25)8-14/h3-8,10H,1-2H3,(H3,27,28,29,30)/t10-/m0/s1
InChIKeyPKRWLPKCJUWDMD-JTQLQIEISA-N
XLogP4.04
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103182
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-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2,4-diamino-6-[[(1R)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methoxyethyl]amino]pyrimidine-5-carbonitrile
CID 90235118
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
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-[5-chloro-3-[3-(difluoromethyl)-5-methoxyphenyl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235272
2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 137463969
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
2,4-diamino-6-[1-[5-chloro-4-oxo-3-(1H-pyrrol-2-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118576116
2,4-diamino-6-[1-[5-chloro-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235408

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile (CID 118677920) is 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is PKRWLPKCJUWDMD-JTQLQIEISA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c1-10(28-20-15(9-26)19(27)29-11(2)30-20)21-31-17-5-3-4-16(23)18(17)22(33)32(21)14-7-12(24)6-13(25)8-14/h3-8,10H,1-2H3,(H3,27,28,29,30)/t10-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 467.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118677920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).