9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

C25H20F3N7O2 — CID 129140050

IUPAC9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H20F3N7O2/c26-25(27,28)14-37-23-18(3-1-10-29-23)21-30-13-19-22(33-21)35(24(36)32-19)20-9-8-17(20)15-4-6-16(7-5-15)34-12-2-11-31-34/h1-7,10-13,17,20H,8-9,14H2,(H,32,36)/t17-,20+/m0/s1
InChIKeyVRCIZGDHCQVOEY-FXAWDEMLSA-N
MW507.48 g/mol
LogP4.43
Rot. Bonds6

About 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140050) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
PubChem CID129140050
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H20F3N7O2/c26-25(27,28)14-37-23-18(3-1-10-29-23)21-30-13-19-22(33-21)35(24(36)32-19)20-9-8-17(20)15-4-6-16(7-5-15)34-12-2-11-31-34/h1-7,10-13,17,20H,8-9,14H2,(H,32,36)/t17-,20+/m0/s1
InChIKeyVRCIZGDHCQVOEY-FXAWDEMLSA-N
XLogP4.43
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (CID 129140050) is 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3cccnc3OCC(F)(F)F)nc2n1[C@@H]1CC[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is VRCIZGDHCQVOEY-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c26-25(27,28)14-37-23-18(3-1-10-29-23)21-30-13-19-22(33-21)35(24(36)32-19)20-9-8-17(20)15-4-6-16(7-5-15)34-12-2-11-31-34/h1-7,10-13,17,20H,8-9,14H2,(H,32,36)/t17-,20+/m0/s1.
What are the key properties of 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 507.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).