5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile

C21H19ClFN9O — CID 144759664

IUPAC5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
SMILESCCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.N#Cc1c(N)nc(N)nc1N
InChIInChI=1S/C16H13ClFN3O.C5H6N6/c1-2-4-13-20-15-12(18)7-6-11(17)14(15)16(22)21(13)10-5-3-8-19-9-10;6-1-2-3(7)10-5(9)11-4(2)8/h3,5-9H,2,4H2,1H3;(H6,7,8,9,10,11)
InChIKeyFLFKHUTZVMRDFL-UHFFFAOYSA-N
MW467.90 g/mol
LogP2.62
Rot. Bonds3

About 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile

5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile (PubChem CID 144759664) has the molecular formula C21H19ClFN9O and a molecular weight of 467.90 g/mol. Its IUPAC name is 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
PubChem CID144759664
Molecular FormulaC21H19ClFN9O
Molecular Weight467.90 g/mol
Exact Mass467.14
IUPAC Name5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
SMILESCCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.N#Cc1c(N)nc(N)nc1N
InChIInChI=1S/C16H13ClFN3O.C5H6N6/c1-2-4-13-20-15-12(18)7-6-11(17)14(15)16(22)21(13)10-5-3-8-19-9-10;6-1-2-3(7)10-5(9)11-4(2)8/h3,5-9H,2,4H2,1H3;(H6,7,8,9,10,11)
InChIKeyFLFKHUTZVMRDFL-UHFFFAOYSA-N
XLogP2.62
TPSA175.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[[(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
5-chloro-2-ethyl-8-fluoro-3-(5-fluoro-3-pyridinyl)quinazolin-4-one
CID 144759676
8-chloro-2-ethyl-3-phenylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 144852752
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
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-[(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-methyl-3-(2-methylphenyl)-2-propylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525327
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677921
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 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The IUPAC name of 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile (CID 144759664) is 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile.
What is the SMILES notation for 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The canonical SMILES for 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile is CCCc1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.N#Cc1c(N)nc(N)nc1N.
What is the InChIKey of 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile?
The InChIKey is FLFKHUTZVMRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O.C5H6N6/c1-2-4-13-20-15-12(18)7-6-11(17)14(15)16(22)21(13)10-5-3-8-19-9-10;6-1-2-3(7)10-5(9)11-4(2)8/h3,5-9H,2,4H2,1H3;(H6,7,8,9,10,11).
What are the key properties of 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile?
5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile has a molecular weight of 467.90 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-fluoro-2-propyl-3-pyridin-3-ylquinazolin-4-one;2,4,6-triaminopyrimidine-5-carbonitrile is sourced from PubChem (CID 144759664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).