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

C21H20BrN5O — CID 16658102

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN5O/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/t17-/m1/s1
InChIKeySNDYOAGMAZLRJN-QGZVFWFLSA-N
MW438.33 g/mol
LogP3.01
Rot. Bonds3

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

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile (PubChem CID 16658102) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile
PubChem CID16658102
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H20BrN5O/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/t17-/m1/s1
InChIKeySNDYOAGMAZLRJN-QGZVFWFLSA-N
XLogP3.01
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile (CID 16658102) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile?
The InChIKey is SNDYOAGMAZLRJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20BrN5O/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/t17-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile has a molecular weight of 438.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-bromo-4-oxoquinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 16658102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).