N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

C25H32N8O2 — CID 110163643

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCC(C)c1nc2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C25H32N8O2/c1-15(2)24-31-16-7-3-4-9-18(16)32(24)12-6-11-20(34)30-17-8-5-10-19(22(17)35)33-14-29-21-23(26)27-13-28-25(21)33/h3-4,7,9,13-15,17,19,22,35H,5-6,8,10-12H2,1-2H3,(H,30,34)(H2,26,27,28)/t17-,19-,22-/m0/s1
InChIKeyCVMRBUAGHQYVOT-JLMWRMLUSA-N
MW476.59 g/mol
LogP2.93
Rot. Bonds7

About N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (PubChem CID 110163643) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
PubChem CID110163643
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
SMILESCC(C)c1nc2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C25H32N8O2/c1-15(2)24-31-16-7-3-4-9-18(16)32(24)12-6-11-20(34)30-17-8-5-10-19(22(17)35)33-14-29-21-23(26)27-13-28-25(21)33/h3-4,7,9,13-15,17,19,22,35H,5-6,8,10-12H2,1-2H3,(H,30,34)(H2,26,27,28)/t17-,19-,22-/m0/s1
InChIKeyCVMRBUAGHQYVOT-JLMWRMLUSA-N
XLogP2.93
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
4-[2-(1-chloroethyl)benzimidazol-1-yl]-N-cyclopropylbutanamide
CID 79377840
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
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)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 110163798
N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163718
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
1-[(10S,11R)-11-(6-aminopurin-9-yl)-10-hydroxy-10-methyl-8-oxa-3-azaspiro[5.6]dodecan-3-yl]-4-(2-methylbenzimidazol-1-yl)butan-1-one
CID 110164018
3-(2-propan-2-ylbenzimidazol-1-yl)propanamide
CID 3627686
3-(2-ethylbenzimidazol-1-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163698

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide (CID 110163643) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is CC(C)c1nc2ccccc2n1CCCC(=O)N[C@H]1CCC[C@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
The InChIKey is CVMRBUAGHQYVOT-JLMWRMLUSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-15(2)24-31-16-7-3-4-9-18(16)32(24)12-6-11-20(34)30-17-8-5-10-19(22(17)35)33-14-29-21-23(26)27-13-28-25(21)33/h3-4,7,9,13-15,17,19,22,35H,5-6,8,10-12H2,1-2H3,(H,30,34)(H2,26,27,28)/t17-,19-,22-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide has a molecular weight of 476.59 g/mol, XLogP of 2.93, 7 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]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide is sourced from PubChem (CID 110163643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).