4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide

C29H30N8O — CID 117081549

IUPAC4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C29H30N8O/c38-29(32-20-14-15-20)19-12-10-18(11-13-19)26-35-27(30-16-24-33-22-8-4-5-9-23(22)34-24)25-28(36-26)37(17-31-25)21-6-2-1-3-7-21/h4-5,8-13,17,20-21H,1-3,6-7,14-16H2,(H,32,38)(H,33,34)(H,30,35,36)
InChIKeyURQGCCASUBEMNS-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.38
Rot. Bonds7

About 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide

4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide (PubChem CID 117081549) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
PubChem CID117081549
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C29H30N8O/c38-29(32-20-14-15-20)19-12-10-18(11-13-19)26-35-27(30-16-24-33-22-8-4-5-9-23(22)34-24)25-28(36-26)37(17-31-25)21-6-2-1-3-7-21/h4-5,8-13,17,20-21H,1-3,6-7,14-16H2,(H,32,38)(H,33,34)(H,30,35,36)
InChIKeyURQGCCASUBEMNS-UHFFFAOYSA-N
XLogP5.38
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117089912
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methoxy-1,3,5-triazin-2-yl]-N-cyclopropylbenzamide
CID 117082126
4-[2-(1H-benzimidazol-2-yl)ethyl]-N-cyclohexylbenzamide
CID 50789505
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117089964
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 117092012
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide (CID 117081549) is 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(C4CCCCC4)c3n2)cc1.
What is the InChIKey of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide?
The InChIKey is URQGCCASUBEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c38-29(32-20-14-15-20)19-12-10-18(11-13-19)26-35-27(30-16-24-33-22-8-4-5-9-23(22)34-24)25-28(36-26)37(17-31-25)21-6-2-1-3-7-21/h4-5,8-13,17,20-21H,1-3,6-7,14-16H2,(H,32,38)(H,33,34)(H,30,35,36).
What are the key properties of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide?
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide has a molecular weight of 506.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 117081549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).