1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one

C21H21F3N8O2 — CID 110163214

IUPAC1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
SMILESNc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O
InChIInChI=1S/C21H21F3N8O2/c22-21(23,24)20-29-12-4-1-2-5-13(12)31(20)7-3-6-16(34)30-8-14(15(33)9-30)32-11-28-17-18(25)26-10-27-19(17)32/h1-2,4-5,10-11,14-15,33H,3,6-9H2,(H2,25,26,27)/t14-,15-/m1/s1
InChIKeySLGBPYDTMVSWJH-HUUCEWRRSA-N
MW474.45 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one

1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one (PubChem CID 110163214) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
PubChem CID110163214
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
SMILESNc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O
InChIInChI=1S/C21H21F3N8O2/c22-21(23,24)20-29-12-4-1-2-5-13(12)31(20)7-3-6-16(34)30-8-14(15(33)9-30)32-11-28-17-18(25)26-10-27-19(17)32/h1-2,4-5,10-11,14-15,33H,3,6-9H2,(H2,25,26,27)/t14-,15-/m1/s1
InChIKeySLGBPYDTMVSWJH-HUUCEWRRSA-N
XLogP2.00
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
CID 110163136
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 110163664
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-amino-1-[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 110154457
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110148228
methyl 4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoate
CID 56791848
[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785
9-[(3S,4S)-4-hydroxy-1-[4-(1-methylbenzimidazol-2-yl)butanoyl]pyrrolidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110160514
5-[2-(trifluoromethyl)benzimidazol-1-yl]pentan-1-ol
CID 111469972
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-one
CID 110148229

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one (CID 110163214) is 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one is Nc1ncnc2c1ncn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one?
The InChIKey is SLGBPYDTMVSWJH-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c22-21(23,24)20-29-12-4-1-2-5-13(12)31(20)7-3-6-16(34)30-8-14(15(33)9-30)32-11-28-17-18(25)26-10-27-19(17)32/h1-2,4-5,10-11,14-15,33H,3,6-9H2,(H2,25,26,27)/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one?
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one has a molecular weight of 474.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one is sourced from PubChem (CID 110163214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).