5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C30H29N7O — CID 143491537

IUPAC5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccn3Cc3ccccc3)cnc12
InChIInChI=1S/C30H29N7O/c31-18-25-27-28(37(20-24-12-6-2-7-13-24)29(25)34-15-8-3-9-16-34)30(38)36(22-33-27)21-26-32-14-17-35(26)19-23-10-4-1-5-11-23/h1-2,4-7,10-14,17,22H,3,8-9,15-16,19-21H2
InChIKeyBFAFXXUNYQKPCR-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.40
Rot. Bonds7

About 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491537) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID143491537
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccn3Cc3ccccc3)cnc12
InChIInChI=1S/C30H29N7O/c31-18-25-27-28(37(20-24-12-6-2-7-13-24)29(25)34-15-8-3-9-16-34)30(38)36(22-33-27)21-26-32-14-17-35(26)19-23-10-4-1-5-11-23/h1-2,4-7,10-14,17,22H,3,8-9,15-16,19-21H2
InChIKeyBFAFXXUNYQKPCR-UHFFFAOYSA-N
XLogP4.40
TPSA84.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-benzyl-3-(cyclopropylmethyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491530
5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491733
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-(2-pyrazol-1-ylethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966183
3-benzyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 755498
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
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
3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 143491398
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-(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
5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 70314123

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491537) is 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCCCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccn3Cc3ccccc3)cnc12.
What is the InChIKey of 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is BFAFXXUNYQKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c31-18-25-27-28(37(20-24-12-6-2-7-13-24)29(25)34-15-8-3-9-16-34)30(38)36(22-33-27)21-26-32-14-17-35(26)19-23-10-4-1-5-11-23/h1-2,4-7,10-14,17,22H,3,8-9,15-16,19-21H2.
What are the key properties of 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 503.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).