2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

C21H20ClN5O — CID 68638333

IUPAC2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H20ClN5O/c22-16-7-8-19-18(10-16)20(28)27(12-15-5-2-1-4-14(15)11-23)21(25-19)26-9-3-6-17(24)13-26/h1-2,4-5,7-8,10,17H,3,6,9,12-13,24H2
InChIKeyLGQVNFUOFPCSSQ-UHFFFAOYSA-N
MW393.88 g/mol
LogP2.90
Rot. Bonds3

About 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile

2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 68638333) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID68638333
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H20ClN5O/c22-16-7-8-19-18(10-16)20(28)27(12-15-5-2-1-4-14(15)11-23)21(25-19)26-9-3-6-17(24)13-26/h1-2,4-5,7-8,10,17H,3,6,9,12-13,24H2
InChIKeyLGQVNFUOFPCSSQ-UHFFFAOYSA-N
XLogP2.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
CID 57385071
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-3-yl]methyl]benzonitrile;hydrochloride
CID 57386863
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 57425454
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 68638333) is 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCC(N)C2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is LGQVNFUOFPCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-16-7-8-19-18(10-16)20(28)27(12-15-5-2-1-4-14(15)11-23)21(25-19)26-9-3-6-17(24)13-26/h1-2,4-5,7-8,10,17H,3,6,9,12-13,24H2.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 393.88 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 68638333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).