(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol

C18H18F3N5O — CID 123337446

IUPAC(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol
SMILESC[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C(F)(F)F)[nH]c23)C[C@@H]1O
InChIInChI=1S/C18H18F3N5O/c1-9-6-10(7-13(9)27)24-16-14-17(23-8-22-16)26-15(25-14)11-4-2-3-5-12(11)18(19,20)21/h2-5,8-10,13,27H,6-7H2,1H3,(H2,22,23,24,25,26)/t9-,10+,13-/m0/s1
InChIKeyZLGQRYLAKNLXAV-CWSCBRNRSA-N
MW377.37 g/mol
LogP3.61
Rot. Bonds3

About (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol

(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol (PubChem CID 123337446) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol
PubChem CID123337446
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol
SMILESC[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C(F)(F)F)[nH]c23)C[C@@H]1O
InChIInChI=1S/C18H18F3N5O/c1-9-6-10(7-13(9)27)24-16-14-17(23-8-22-16)26-15(25-14)11-4-2-3-5-12(11)18(19,20)21/h2-5,8-10,13,27H,6-7H2,1H3,(H2,22,23,24,25,26)/t9-,10+,13-/m0/s1
InChIKeyZLGQRYLAKNLXAV-CWSCBRNRSA-N
XLogP3.61
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol?
The IUPAC name of (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol (CID 123337446) is (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol is C[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C(F)(F)F)[nH]c23)C[C@@H]1O.
What is the InChIKey of (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol?
The InChIKey is ZLGQRYLAKNLXAV-CWSCBRNRSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-9-6-10(7-13(9)27)24-16-14-17(23-8-22-16)26-15(25-14)11-4-2-3-5-12(11)18(19,20)21/h2-5,8-10,13,27H,6-7H2,1H3,(H2,22,23,24,25,26)/t9-,10+,13-/m0/s1.
What are the key properties of (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol?
(1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol has a molecular weight of 377.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-methyl-4-[[8-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 123337446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).