2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile

C24H21N7O2 — CID 139268913

IUPAC2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CC3=NC4C(C(=O)NC(=O)N4C4CC4)N3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H21N7O2/c25-12-15-6-9-17-18(10-15)27-19(26-17)11-20-28-22-21(30(20)13-14-4-2-1-3-5-14)23(32)29-24(33)31(22)16-7-8-16/h1-6,9-10,16,21-22H,7-8,11,13H2,(H,26,27)(H,29,32,33)
InChIKeyCEWGFANDACFVEH-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.30
Rot. Bonds5

About 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile

2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 139268913) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID139268913
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(CC3=NC4C(C(=O)NC(=O)N4C4CC4)N3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C24H21N7O2/c25-12-15-6-9-17-18(10-15)27-19(26-17)11-20-28-22-21(30(20)13-14-4-2-1-3-5-14)23(32)29-24(33)31(22)16-7-8-16/h1-6,9-10,16,21-22H,7-8,11,13H2,(H,26,27)(H,29,32,33)
InChIKeyCEWGFANDACFVEH-UHFFFAOYSA-N
XLogP2.30
TPSA117.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile (CID 139268913) is 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(CC3=NC4C(C(=O)NC(=O)N4C4CC4)N3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is CEWGFANDACFVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c25-12-15-6-9-17-18(10-15)27-19(26-17)11-20-28-22-21(30(20)13-14-4-2-1-3-5-14)23(32)29-24(33)31(22)16-7-8-16/h1-6,9-10,16,21-22H,7-8,11,13H2,(H,26,27)(H,29,32,33).
What are the key properties of 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 139268913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).