N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide

C21H23ClN8O2 — CID 155989856

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C21H23ClN8O2/c22-11-4-5-12-14(8-11)28-16(27-12)6-7-17(31)29-13-2-1-3-15(19(13)32)30-10-26-18-20(23)24-9-25-21(18)30/h4-5,8-10,13,15,19,32H,1-3,6-7H2,(H,27,28)(H,29,31)(H2,23,24,25)/t13-,15-,19-/m0/s1
InChIKeyNPIYHOHCGMDGHP-RFUYNDQBSA-N
MW454.92 g/mol
LogP2.14
Rot. Bonds5

About N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide (PubChem CID 155989856) has the molecular formula C21H23ClN8O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
PubChem CID155989856
Molecular FormulaC21H23ClN8O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C21H23ClN8O2/c22-11-4-5-12-14(8-11)28-16(27-12)6-7-17(31)29-13-2-1-3-15(19(13)32)30-10-26-18-20(23)24-9-25-21(18)30/h4-5,8-10,13,15,19,32H,1-3,6-7H2,(H,27,28)(H,29,31)(H2,23,24,25)/t13-,15-,19-/m0/s1
InChIKeyNPIYHOHCGMDGHP-RFUYNDQBSA-N
XLogP2.14
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
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)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-one
CID 110162959
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]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide
CID 110163741
N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 110163748
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[[[3-[2-(6-bromo-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
CID 118595043
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163679
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide (CID 155989856) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide is Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide?
The InChIKey is NPIYHOHCGMDGHP-RFUYNDQBSA-N. The full InChI is InChI=1S/C21H23ClN8O2/c22-11-4-5-12-14(8-11)28-16(27-12)6-7-17(31)29-13-2-1-3-15(19(13)32)30-10-26-18-20(23)24-9-25-21(18)30/h4-5,8-10,13,15,19,32H,1-3,6-7H2,(H,27,28)(H,29,31)(H2,23,24,25)/t13-,15-,19-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide has a molecular weight of 454.92 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide is sourced from PubChem (CID 155989856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).