2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile

C22H16FN9O — CID 118600577

IUPAC2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3c(F)ccc(C#N)c3c(=O)n2-c2cccnc2)n1
InChIInChI=1S/C22H16FN9O/c1-11(28-20-15(9-25)19(26)29-12(2)30-20)21-31-18-16(23)6-5-13(8-24)17(18)22(33)32(21)14-4-3-7-27-10-14/h3-7,10-11H,1-2H3,(H3,26,28,29,30)/t11-/m0/s1
InChIKeyAGIYXSMQJGYTKR-NSHDSACASA-N
MW441.43 g/mol
LogP2.52
Rot. Bonds4

About 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile

2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile (PubChem CID 118600577) has the molecular formula C22H16FN9O and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
PubChem CID118600577
Molecular FormulaC22H16FN9O
Molecular Weight441.43 g/mol
Exact Mass441.15
IUPAC Name2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
SMILESCc1nc(N)c(C#N)c(N[C@@H](C)c2nc3c(F)ccc(C#N)c3c(=O)n2-c2cccnc2)n1
InChIInChI=1S/C22H16FN9O/c1-11(28-20-15(9-25)19(26)29-12(2)30-20)21-31-18-16(23)6-5-13(8-24)17(18)22(33)32(21)14-4-3-7-27-10-14/h3-7,10-11H,1-2H3,(H3,26,28,29,30)/t11-/m0/s1
InChIKeyAGIYXSMQJGYTKR-NSHDSACASA-N
XLogP2.52
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600627
4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103190
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
4-amino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600611
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
4-amino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459274
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-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2-[(1S)-1-[(6-amino-5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-5-methylsulfonyl-3-pyridin-3-ylquinazolin-4-one
CID 118600613
2,4-diamino-6-[[(1S)-1-[3-[3-(2,2-difluoroethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 135236429

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile (CID 118600577) is 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile is Cc1nc(N)c(C#N)c(N[C@@H](C)c2nc3c(F)ccc(C#N)c3c(=O)n2-c2cccnc2)n1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile?
The InChIKey is AGIYXSMQJGYTKR-NSHDSACASA-N. The full InChI is InChI=1S/C22H16FN9O/c1-11(28-20-15(9-25)19(26)29-12(2)30-20)21-31-18-16(23)6-5-13(8-24)17(18)22(33)32(21)14-4-3-7-27-10-14/h3-7,10-11H,1-2H3,(H3,26,28,29,30)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile?
2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile has a molecular weight of 441.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile is sourced from PubChem (CID 118600577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).