2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile

C24H21N7O2 — CID 134276581

IUPAC2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[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/h1-6,9-10,16,24,33H,7-8,11,13H2,(H,26,27)(H,29,32)
InChIKeyZUSIZZHEYADZDA-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.26
Rot. Bonds5

About 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile

2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 134276581) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID134276581
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[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/h1-6,9-10,16,24,33H,7-8,11,13H2,(H,26,27)(H,29,32)
InChIKeyZUSIZZHEYADZDA-UHFFFAOYSA-N
XLogP2.26
TPSA122.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile (CID 134276581) is 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(Cc3nc4c(n3Cc3ccccc3)C(=O)NC(O)N4C3CC3)[nH]c2c1.
What is the InChIKey of 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is ZUSIZZHEYADZDA-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/h1-6,9-10,16,24,33H,7-8,11,13H2,(H,26,27)(H,29,32).
What are the key properties of 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile?
2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 134276581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).