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

C24H22N6O — CID 129140147

IUPAC2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyYJPVJGSRFKFSIN-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.14
Rot. Bonds5

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

2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 129140147) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID129140147
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31)
InChIKeyYJPVJGSRFKFSIN-UHFFFAOYSA-N
XLogP4.14
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129139595
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 156904895
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139988
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
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
9-[(4-azidophenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139632
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-(4-amino-1-methylimidazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139597
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanimine;molecular hydrogen
CID 145315504
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one (CID 129140147) is 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is YJPVJGSRFKFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-16(2)19-6-3-4-7-20(19)22-25-14-21-23(28-22)29(24(31)27-21)15-17-8-10-18(11-9-17)30-13-5-12-26-30/h3-14,16H,15H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one?
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 410.48 g/mol, XLogP of 4.14, 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-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 129140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).