N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide

C31H34N8O2 — CID 129140081

IUPACN-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H34N8O2/c1-20(2)24-6-4-5-7-25(24)28-33-18-27-29(35-28)38(31(41)34-27)19-21-8-10-23(11-9-21)39-17-14-26(36-39)22-12-15-37(16-13-22)30(40)32-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,32,40)(H,34,41)
InChIKeyWIPQANJAMDUNNL-UHFFFAOYSA-N
MW550.67 g/mol
LogP4.66
Rot. Bonds6

About N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide

N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide (PubChem CID 129140081) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide
PubChem CID129140081
Molecular FormulaC31H34N8O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC NameN-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1
InChIInChI=1S/C31H34N8O2/c1-20(2)24-6-4-5-7-25(24)28-33-18-27-29(35-28)38(31(41)34-27)19-21-8-10-23(11-9-21)39-17-14-26(36-39)22-12-15-37(16-13-22)30(40)32-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,32,40)(H,34,41)
InChIKeyWIPQANJAMDUNNL-UHFFFAOYSA-N
XLogP4.66
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139988
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139733
1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 175633752
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939444
N-methyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]-N-propylbenzamide
CID 129139876
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of 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) is N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide is CNC(=O)N1CCC(c2ccn(-c3ccc(Cn4c(=O)[nH]c5cnc(-c6ccccc6C(C)C)nc54)cc3)n2)CC1.
What is the InChIKey of N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide?
The InChIKey is WIPQANJAMDUNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-20(2)24-6-4-5-7-25(24)28-33-18-27-29(35-28)38(31(41)34-27)19-21-8-10-23(11-9-21)39-17-14-26(36-39)22-12-15-37(16-13-22)30(40)32-3/h4-11,14,17-18,20,22H,12-13,15-16,19H2,1-3H3,(H,32,40)(H,34,41).
What are the key properties of N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide?
N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 129140081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).