4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide

C21H29N7O2 — CID 75119244

IUPAC4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2cc(C)nn2C2=NC(=O)C3C=NN(C)C3=N2)CC1
InChIInChI=1S/C21H29N7O2/c1-4-5-6-14-7-9-15(10-8-14)19(29)23-17-11-13(2)26-28(17)21-24-18-16(20(30)25-21)12-22-27(18)3/h11-12,14-16H,4-10H2,1-3H3,(H,23,29)
InChIKeyLHCBROICNOWZDF-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.82
Rot. Bonds5

About 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 75119244) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID75119244
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2cc(C)nn2C2=NC(=O)C3C=NN(C)C3=N2)CC1
InChIInChI=1S/C21H29N7O2/c1-4-5-6-14-7-9-15(10-8-14)19(29)23-17-11-13(2)26-28(17)21-24-18-16(20(30)25-21)12-22-27(18)3/h11-12,14-16H,4-10H2,1-3H3,(H,23,29)
InChIKeyLHCBROICNOWZDF-UHFFFAOYSA-N
XLogP2.82
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-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

4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119272
3-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119271
3,4-diethoxy-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119265
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 136604553
4-butyl-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 136603875
N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]pentanamide
CID 78715775
N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 74415597
ethyl 2-[[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 78715844
N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 74776677
4-butyl-N-(2-chloro-4-iodophenyl)cyclohexane-1-carboxamide
CID 107606787
N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)cyclopropanecarboxamide
CID 3966984
N-[3,5-bis[(4-propylcyclohexanecarbonyl)amino]phenyl]-4-propylcyclohexane-1-carboxamide;methane
CID 159362022

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 75119244) is 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2cc(C)nn2C2=NC(=O)C3C=NN(C)C3=N2)CC1.
What is the InChIKey of 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is LHCBROICNOWZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-4-5-6-14-7-9-15(10-8-14)19(29)23-17-11-13(2)26-28(17)21-24-18-16(20(30)25-21)12-22-27(18)3/h11-12,14-16H,4-10H2,1-3H3,(H,23,29).
What are the key properties of 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide?
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 75119244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).