1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C28H31N5O4 — CID 121435958

IUPAC1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC3(O)CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)cnc21
InChIInChI=1S/C28H31N5O4/c1-27(2,3)33-24-23(17-30-33)26(35)32(19-29-24)18-28(36)13-15-31(16-14-28)25(34)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17,19,36H,13-16,18H2,1-3H3
InChIKeyJQIPSGLVKANHJY-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.81
Rot. Bonds5

About 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435958) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435958
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(CC3(O)CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)cnc21
InChIInChI=1S/C28H31N5O4/c1-27(2,3)33-24-23(17-30-33)26(35)32(19-29-24)18-28(36)13-15-31(16-14-28)25(34)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17,19,36H,13-16,18H2,1-3H3
InChIKeyJQIPSGLVKANHJY-UHFFFAOYSA-N
XLogP3.81
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one 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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 134274606
5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436309
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436359
[4-[4-hydroxy-4-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]boronic acid
CID 131748506
5-[(4-hydroxypiperidin-4-yl)methyl]-1-(4-phenoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 146222171
5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435814
5-[[1-(2,5-dimethoxybenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436830
1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436441
1-(1-cyclopropylpyrazol-4-yl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436599
5-[[4-hydroxy-1-(1H-indazole-6-carbonyl)piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436816

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435958) is 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(CC3(O)CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JQIPSGLVKANHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-27(2,3)33-24-23(17-30-33)26(35)32(19-29-24)18-28(36)13-15-31(16-14-28)25(34)20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17,19,36H,13-16,18H2,1-3H3.
What are the key properties of 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 501.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[4-hydroxy-1-(4-phenoxybenzoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).