9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C23H21FN4O — CID 129140099

IUPAC9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(C3(c4ccc(F)cc4)CC3)c2n1
InChIInChI=1S/C23H21FN4O/c1-14(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)28(22(29)26-19)23(11-12-23)15-7-9-16(24)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,26,29)
InChIKeyRJVQKGJURMDSRS-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.59
Rot. Bonds4

About 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140099) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140099
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(C3(c4ccc(F)cc4)CC3)c2n1
InChIInChI=1S/C23H21FN4O/c1-14(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)28(22(29)26-19)23(11-12-23)15-7-9-16(24)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,26,29)
InChIKeyRJVQKGJURMDSRS-UHFFFAOYSA-N
XLogP4.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140099) is 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(C3(c4ccc(F)cc4)CC3)c2n1.
What is the InChIKey of 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is RJVQKGJURMDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-14(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)28(22(29)26-19)23(11-12-23)15-7-9-16(24)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H,26,29).
What are the key properties of 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 388.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-fluorophenyl)cyclopropyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).