4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine

C25H26N8O — CID 10026989

IUPAC4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(-n3cnc4cc(OCc5ccccc5)ccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C25H26N8O/c26-17-6-8-18(9-7-17)30-25-31-23-22(27-14-28-23)24(32-25)33-15-29-20-12-19(10-11-21(20)33)34-13-16-4-2-1-3-5-16/h1-5,10-12,14-15,17-18H,6-9,13,26H2,(H2,27,28,30,31,32)
InChIKeyIWDJLFCNVXOKRW-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.95
Rot. Bonds6

About 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine

4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine (PubChem CID 10026989) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
PubChem CID10026989
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2nc(-n3cnc4cc(OCc5ccccc5)ccc43)c3[nH]cnc3n2)CC1
InChIInChI=1S/C25H26N8O/c26-17-6-8-18(9-7-17)30-25-31-23-22(27-14-28-23)24(32-25)33-15-29-20-12-19(10-11-21(20)33)34-13-16-4-2-1-3-5-16/h1-5,10-12,14-15,17-18H,6-9,13,26H2,(H2,27,28,30,31,32)
InChIKeyIWDJLFCNVXOKRW-UHFFFAOYSA-N
XLogP3.95
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(benzimidazol-1-yl)-N-benzyl-7H-purin-2-amine
CID 68921119
2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride
CID 159115587
2-N-(4-aminocyclohexyl)-6-N-cyclopentyl-7H-purine-2,6-diamine
CID 141001606
4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 146244080
4-N-[6-(5,6-dichloro-3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine
CID 123335424
2-N-[(1S,2S)-2-phenylmethoxycyclopentyl]-7H-purine-2,6-diamine
CID 141187215
4-N-[6-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]amino]cyclopentyl]-7H-purin-2-yl]cyclohexane-1,4-diamine;trihydrochloride
CID 18403424
2-(cyclobutylmethoxy)-1-methyl-6-phenylmethoxybenzimidazole
CID 154946893
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
5-N-(4-aminocyclohexyl)-6-ethyl-7-N-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 10049731
N-cyclopropyl-9-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)purin-6-amine
CID 10251808
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine (CID 10026989) is 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2nc(-n3cnc4cc(OCc5ccccc5)ccc43)c3[nH]cnc3n2)CC1.
What is the InChIKey of 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is IWDJLFCNVXOKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c26-17-6-8-18(9-7-17)30-25-31-23-22(27-14-28-23)24(32-25)33-15-29-20-12-19(10-11-21(20)33)34-13-16-4-2-1-3-5-16/h1-5,10-12,14-15,17-18H,6-9,13,26H2,(H2,27,28,30,31,32).
What are the key properties of 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine?
4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 454.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(5-phenylmethoxybenzimidazol-1-yl)-7H-purin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 10026989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).