[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone

C23H27ClN6O2 — CID 42679144

IUPAC[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOCc1nc(N2CCCN(C(=O)C3CC3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C23H27ClN6O2/c1-15-20-21(28-9-4-10-29(12-11-28)23(31)16-7-8-16)25-19(14-32-2)26-22(20)30(27-15)18-6-3-5-17(24)13-18/h3,5-6,13,16H,4,7-12,14H2,1-2H3
InChIKeyAULFPXZEVKEXOB-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.37
Rot. Bonds5

About [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 42679144) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID42679144
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESCOCc1nc(N2CCCN(C(=O)C3CC3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C23H27ClN6O2/c1-15-20-21(28-9-4-10-29(12-11-28)23(31)16-7-8-16)25-19(14-32-2)26-22(20)30(27-15)18-6-3-5-17(24)13-18/h3,5-6,13,16H,4,7-12,14H2,1-2H3
InChIKeyAULFPXZEVKEXOB-UHFFFAOYSA-N
XLogP3.37
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone 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-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 42679131
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
cyclobutyl-[4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671520
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439
N-tert-butyl-4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42673761
cyclobutyl-[4-(6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671535
[4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673662
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 42679109
4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
CID 42671605
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 46074503

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 42679144) is [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone is COCc1nc(N2CCCN(C(=O)C3CC3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is AULFPXZEVKEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-15-20-21(28-9-4-10-29(12-11-28)23(31)16-7-8-16)25-19(14-32-2)26-22(20)30(27-15)18-6-3-5-17(24)13-18/h3,5-6,13,16H,4,7-12,14H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 454.96 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 42679144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).