1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol

C19H16F3N5O — CID 22133973

IUPAC1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCn1c(-c2cc(F)cc(F)c2F)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C19H16F3N5O/c1-27-17(11-8-10(20)9-12(21)14(11)22)26-15-16(23)24-13(25-18(15)27)4-7-19(28)5-2-3-6-19/h8-9,28H,2-3,5-6H2,1H3,(H2,23,24,25)
InChIKeyOJYWSEYHZAAQFW-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.69
Rot. Bonds1

About 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol

1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol (PubChem CID 22133973) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol
PubChem CID22133973
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCn1c(-c2cc(F)cc(F)c2F)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C19H16F3N5O/c1-27-17(11-8-10(20)9-12(21)14(11)22)26-15-16(23)24-13(25-18(15)27)4-7-19(28)5-2-3-6-19/h8-9,28H,2-3,5-6H2,1H3,(H2,23,24,25)
InChIKeyOJYWSEYHZAAQFW-UHFFFAOYSA-N
XLogP2.69
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol (CID 22133973) is 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol is Cn1c(-c2cc(F)cc(F)c2F)nc2c(N)nc(C#CC3(O)CCCC3)nc21.
What is the InChIKey of 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is OJYWSEYHZAAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-27-17(11-8-10(20)9-12(21)14(11)22)26-15-16(23)24-13(25-18(15)27)4-7-19(28)5-2-3-6-19/h8-9,28H,2-3,5-6H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol?
1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 387.37 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 22133973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).