[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone

C26H33ClN6O — CID 46074503

IUPAC[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCC(C)CCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C26H33ClN6O/c1-18(2)10-11-23-29-24(31-12-5-13-32(15-14-31)26(34)19-6-3-7-19)22-17-28-33(25(22)30-23)21-9-4-8-20(27)16-21/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3
InChIKeyWLXAPUAMLIVXEF-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.90
Rot. Bonds6

About [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 46074503) has the molecular formula C26H33ClN6O and a molecular weight of 481.04 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID46074503
Molecular FormulaC26H33ClN6O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCC(C)CCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C26H33ClN6O/c1-18(2)10-11-23-29-24(31-12-5-13-32(15-14-31)26(34)19-6-3-7-19)22-17-28-33(25(22)30-23)21-9-4-8-20(27)16-21/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3
InChIKeyWLXAPUAMLIVXEF-UHFFFAOYSA-N
XLogP4.90
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone 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-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 46074484
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 46074524
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46074530
(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280186
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 93126543
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673572

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 46074503) is [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone is CC(C)CCc1nc(N2CCCN(C(=O)C3CCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is WLXAPUAMLIVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O/c1-18(2)10-11-23-29-24(31-12-5-13-32(15-14-31)26(34)19-6-3-7-19)22-17-28-33(25(22)30-23)21-9-4-8-20(27)16-21/h4,8-9,16-19H,3,5-7,10-15H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 481.04 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 46074503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).