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

C26H26Cl2N6O2 — CID 42679146

IUPAC(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCOCc1nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C26H26Cl2N6O2/c1-17-23-24(32-11-4-12-33(14-13-32)26(35)18-7-9-19(27)10-8-18)29-22(16-36-2)30-25(23)34(31-17)21-6-3-5-20(28)15-21/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyAWAZDKCZQVDRFB-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.93
Rot. Bonds5

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

(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42679146) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42679146
Molecular FormulaC26H26Cl2N6O2
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Name(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCOCc1nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C26H26Cl2N6O2/c1-17-23-24(32-11-4-12-33(14-13-32)26(35)18-7-9-19(27)10-8-18)29-22(16-36-2)30-25(23)34(31-17)21-6-3-5-20(28)15-21/h3,5-10,15H,4,11-14,16H2,1-2H3
InChIKeyAWAZDKCZQVDRFB-UHFFFAOYSA-N
XLogP4.93
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone 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]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 42679131
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 42679184
[4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673662
(4-tert-butylphenyl)-[4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42805350
N-tert-butyl-4-[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42673761
cyclobutyl-[4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671520
(3-chlorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-pentan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42808696
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799534
4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylpiperazine-1-carboxamide
CID 42671605
[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42671475

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 42679146) is (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is COCc1nc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is AWAZDKCZQVDRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-17-23-24(32-11-4-12-33(14-13-32)26(35)18-7-9-19(27)10-8-18)29-22(16-36-2)30-25(23)34(31-17)21-6-3-5-20(28)15-21/h3,5-10,15H,4,11-14,16H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 525.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42679146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).