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

C27H26N6O — CID 129139871

IUPAC2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H]3CC[C@H]3c3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C27H26N6O/c1-17(2)20-6-3-4-7-22(20)25-28-16-23-26(31-25)33(27(34)30-23)24-13-12-21(24)18-8-10-19(11-9-18)32-15-5-14-29-32/h3-11,14-17,21,24H,12-13H2,1-2H3,(H,30,34)/t21-,24+/m0/s1
InChIKeySRGGWHSTWMBBIP-XUZZJYLKSA-N
MW450.55 g/mol
LogP5.21
Rot. Bonds5

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

2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one (PubChem CID 129139871) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one
PubChem CID129139871
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H]3CC[C@H]3c3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C27H26N6O/c1-17(2)20-6-3-4-7-22(20)25-28-16-23-26(31-25)33(27(34)30-23)24-13-12-21(24)18-8-10-19(11-9-18)32-15-5-14-29-32/h3-11,14-17,21,24H,12-13H2,1-2H3,(H,30,34)/t21-,24+/m0/s1
InChIKeySRGGWHSTWMBBIP-XUZZJYLKSA-N
XLogP5.21
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-propan-2-ylphenyl)-7-[(1S,2R)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158244595
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129139595
9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139988
N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide
CID 129140081
9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139895
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139779
7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane
CID 170564074
2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 156904895
9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139733
9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939444

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one?
The IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one (CID 129139871) is 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H]3CC[C@H]3c3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one?
The InChIKey is SRGGWHSTWMBBIP-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H26N6O/c1-17(2)20-6-3-4-7-22(20)25-28-16-23-26(31-25)33(27(34)30-23)24-13-12-21(24)18-8-10-19(11-9-18)32-15-5-14-29-32/h3-11,14-17,21,24H,12-13H2,1-2H3,(H,30,34)/t21-,24+/m0/s1.
What are the key properties of 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one?
2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one has a molecular weight of 450.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylphenyl)-9-[(1R,2S)-2-(4-pyrazol-1-ylphenyl)cyclobutyl]-7H-purin-8-one is sourced from PubChem (CID 129139871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).