6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H26N8O — CID 68962139

IUPAC6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ncc4ccccc4n3)cnc12
InChIInChI=1S/C28H26N8O/c29-13-22-25-26(28(37)35(18-32-25)17-24-31-14-20-9-4-5-11-23(20)33-24)36(15-19-7-2-1-3-8-19)27(22)34-12-6-10-21(30)16-34/h1-5,7-9,11,14,18,21H,6,10,12,15-17,30H2
InChIKeyCTOSYBNKHRCAES-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.04
Rot. Bonds5

About 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68962139) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID68962139
Molecular FormulaC28H26N8O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Name6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ncc4ccccc4n3)cnc12
InChIInChI=1S/C28H26N8O/c29-13-22-25-26(28(37)35(18-32-25)17-24-31-14-20-9-4-5-11-23(20)33-24)36(15-19-7-2-1-3-8-19)27(22)34-12-6-10-21(30)16-34/h1-5,7-9,11,14,18,21H,6,10,12,15-17,30H2
InChIKeyCTOSYBNKHRCAES-UHFFFAOYSA-N
XLogP3.04
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68960860
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499657
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499686
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491697
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491530
6-[(3S)-3-aminopiperidin-1-yl]-5-buta-2,3-dienyl-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499638
5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491537

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68962139) is 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCCC(N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ncc4ccccc4n3)cnc12.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is CTOSYBNKHRCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c29-13-22-25-26(28(37)35(18-32-25)17-24-31-14-20-9-4-5-11-23(20)33-24)36(15-19-7-2-1-3-8-19)27(22)34-12-6-10-21(30)16-34/h1-5,7-9,11,14,18,21H,6,10,12,15-17,30H2.
What are the key properties of 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 490.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68962139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).