N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

C21H21F3N8O2 — CID 110163664

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)[C@@H]1O
InChIInChI=1S/C21H21F3N8O2/c22-21(23,24)20-30-11-4-1-2-6-13(11)31(20)8-15(33)29-12-5-3-7-14(17(12)34)32-10-28-16-18(25)26-9-27-19(16)32/h1-2,4,6,9-10,12,14,17,34H,3,5,7-8H2,(H,29,33)(H2,25,26,27)/t12-,14-,17-/m0/s1
InChIKeyPKNCTFXDGFSZHT-JDFRZJQESA-N
MW474.45 g/mol
LogP2.05
Rot. Bonds4

About N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (PubChem CID 110163664) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
PubChem CID110163664
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)[C@@H]1O
InChIInChI=1S/C21H21F3N8O2/c22-21(23,24)20-30-11-4-1-2-6-13(11)31(20)8-15(33)29-12-5-3-7-14(17(12)34)32-10-28-16-18(25)26-9-27-19(16)32/h1-2,4,6,9-10,12,14,17,34H,3,5,7-8H2,(H,29,33)(H2,25,26,27)/t12-,14-,17-/m0/s1
InChIKeyPKNCTFXDGFSZHT-JDFRZJQESA-N
XLogP2.05
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.05
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]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
2-[2-(trifluoromethyl)benzimidazol-1-yl]-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 30602465
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
N-cyclopropyl-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]acetamide
CID 18163659
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 110163639
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 24679534
N-[(2R)-oxan-2-yl]oxy-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 94824382
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
N-(1-methylcyclobutyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 46970987
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
CID 58996867
(1R,2R,6R)-2-(2,6-diaminopurin-9-yl)-6-(methylamino)cyclohexan-1-ol
CID 110129701

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (CID 110163664) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)[C@@H]1O.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The InChIKey is PKNCTFXDGFSZHT-JDFRZJQESA-N. The full InChI is InChI=1S/C21H21F3N8O2/c22-21(23,24)20-30-11-4-1-2-6-13(11)31(20)8-15(33)29-12-5-3-7-14(17(12)34)32-10-28-16-18(25)26-9-27-19(16)32/h1-2,4,6,9-10,12,14,17,34H,3,5,7-8H2,(H,29,33)(H2,25,26,27)/t12-,14-,17-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide has a molecular weight of 474.45 g/mol, XLogP of 2.05, 4 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]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 110163664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).