N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide

C21H24N8O2 — CID 110163667

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)ccc2n1C
InChIInChI=1S/C21H24N8O2/c1-11-26-14-8-12(6-7-15(14)28(11)2)21(31)27-13-4-3-5-16(18(13)30)29-10-25-17-19(22)23-9-24-20(17)29/h6-10,13,16,18,30H,3-5H2,1-2H3,(H,27,31)(H2,22,23,24)/t13-,16-,18-/m0/s1
InChIKeyFZCYYUMZIFFYSL-OWQGQXMQSA-N
MW420.48 g/mol
LogP1.49
Rot. Bonds3

About N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide (PubChem CID 110163667) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
PubChem CID110163667
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
SMILESCc1nc2cc(C(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)ccc2n1C
InChIInChI=1S/C21H24N8O2/c1-11-26-14-8-12(6-7-15(14)28(11)2)21(31)27-13-4-3-5-16(18(13)30)29-10-25-17-19(22)23-9-24-20(17)29/h6-10,13,16,18,30H,3-5H2,1-2H3,(H,27,31)(H2,22,23,24)/t13-,16-,18-/m0/s1
InChIKeyFZCYYUMZIFFYSL-OWQGQXMQSA-N
XLogP1.49
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 110163664
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
CID 155989856
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110163639
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-4-methoxybenzamide
CID 110158013
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(1R,2R,6R)-2-(2,6-diaminopurin-9-yl)-6-(methylamino)cyclohexan-1-ol
CID 110129701
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088892
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-(3,5-dimethylphenyl)benzimidazole-5-carboxamide
CID 92695155

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide (CID 110163667) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide is Cc1nc2cc(C(=O)N[C@H]3CCC[C@H](n4cnc5c(N)ncnc54)[C@H]3O)ccc2n1C.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide?
The InChIKey is FZCYYUMZIFFYSL-OWQGQXMQSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-11-26-14-8-12(6-7-15(14)28(11)2)21(31)27-13-4-3-5-16(18(13)30)29-10-25-17-19(22)23-9-24-20(17)29/h6-10,13,16,18,30H,3-5H2,1-2H3,(H,27,31)(H2,22,23,24)/t13-,16-,18-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 110163667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).