4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile

C22H18ClFN8O — CID 118600627

IUPAC4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCC[C@@H](Nc1nc(C)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C22H18ClFN8O/c1-3-16(30-20-13(9-25)19(26)28-11(2)29-20)21-31-18-15(24)7-6-14(23)17(18)22(33)32(21)12-5-4-8-27-10-12/h4-8,10,16H,3H2,1-2H3,(H3,26,28,29,30)/t16-/m1/s1
InChIKeyKBVQXUUMUXKPDD-MRXNPFEDSA-N
MW464.89 g/mol
LogP3.69
Rot. Bonds5

About 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile

4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile (PubChem CID 118600627) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
PubChem CID118600627
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
SMILESCC[C@@H](Nc1nc(C)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C22H18ClFN8O/c1-3-16(30-20-13(9-25)19(26)28-11(2)29-20)21-31-18-15(24)7-6-14(23)17(18)22(33)32(21)12-5-4-8-27-10-12/h4-8,10,16H,3H2,1-2H3,(H3,26,28,29,30)/t16-/m1/s1
InChIKeyKBVQXUUMUXKPDD-MRXNPFEDSA-N
XLogP3.69
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
4-amino-6-[[(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118103190
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
5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 144759664
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 86762967
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 90235023
[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422325
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-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile is CC[C@@H](Nc1nc(C)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile?
The InChIKey is KBVQXUUMUXKPDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-3-16(30-20-13(9-25)19(26)28-11(2)29-20)21-31-18-15(24)7-6-14(23)17(18)22(33)32(21)12-5-4-8-27-10-12/h4-8,10,16H,3H2,1-2H3,(H3,26,28,29,30)/t16-/m1/s1.
What are the key properties of 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile?
4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 464.89 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118600627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).