1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one

C26H36N6O — CID 123237889

IUPAC1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one
SMILESCCCCNc1ncc2c(C3=CC=C(N4CCCC4=O)CC3C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C26H36N6O/c1-3-4-14-27-26-28-17-22-24(30-32(25(22)29-26)19-9-6-5-7-10-19)21-13-12-20(16-18(21)2)31-15-8-11-23(31)33/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,27,28,29)
InChIKeyPEAXOBWGZPXQPW-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.47
Rot. Bonds7

About 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one

1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one (PubChem CID 123237889) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one
PubChem CID123237889
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one
SMILESCCCCNc1ncc2c(C3=CC=C(N4CCCC4=O)CC3C)nn(C3CCCCC3)c2n1
InChIInChI=1S/C26H36N6O/c1-3-4-14-27-26-28-17-22-24(30-32(25(22)29-26)19-9-6-5-7-10-19)21-13-12-20(16-18(21)2)31-15-8-11-23(31)33/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,27,28,29)
InChIKeyPEAXOBWGZPXQPW-UHFFFAOYSA-N
XLogP5.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-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

N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944042
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 162614533
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
CID 71289187
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
CID 178100178
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one (CID 123237889) is 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one is CCCCNc1ncc2c(C3=CC=C(N4CCCC4=O)CC3C)nn(C3CCCCC3)c2n1.
What is the InChIKey of 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one?
The InChIKey is PEAXOBWGZPXQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-3-4-14-27-26-28-17-22-24(30-32(25(22)29-26)19-9-6-5-7-10-19)21-13-12-20(16-18(21)2)31-15-8-11-23(31)33/h12-13,17-19H,3-11,14-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one?
1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one has a molecular weight of 448.62 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 123237889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).