3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H30Cl2N8O — CID 23729342

IUPAC3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4c(Cl)cccc4Cl)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H30Cl2N8O/c30-21-2-1-3-22(31)20(21)15-25-35-23-9-4-17(14-24(23)36-25)27-26-28(32)33-16-34-29(26)39(37-27)19-7-5-18(6-8-19)38-10-12-40-13-11-38/h1-4,9,14,16,18-19H,5-8,10-13,15H2,(H,35,36)(H2,32,33,34)
InChIKeyLIAHZGBRLZUXFH-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.67
Rot. Bonds5

About 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23729342) has the molecular formula C29H30Cl2N8O and a molecular weight of 577.52 g/mol. Its IUPAC name is 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23729342
Molecular FormulaC29H30Cl2N8O
Molecular Weight577.52 g/mol
Exact Mass576.19
IUPAC Name3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4c(Cl)cccc4Cl)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H30Cl2N8O/c30-21-2-1-3-22(31)20(21)15-25-35-23-9-4-17(14-24(23)36-25)27-26-28(32)33-16-34-29(26)39(37-27)19-7-5-18(6-8-19)38-10-12-40-13-11-38/h1-4,9,14,16,18-19H,5-8,10-13,15H2,(H,35,36)(H2,32,33,34)
InChIKeyLIAHZGBRLZUXFH-UHFFFAOYSA-N
XLogP5.67
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 23729342) is 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3nc(Cc4c(Cl)cccc4Cl)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LIAHZGBRLZUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N8O/c30-21-2-1-3-22(31)20(21)15-25-35-23-9-4-17(14-24(23)36-25)27-26-28(32)33-16-34-29(26)39(37-27)19-7-5-18(6-8-19)38-10-12-40-13-11-38/h1-4,9,14,16,18-19H,5-8,10-13,15H2,(H,35,36)(H2,32,33,34).
What are the key properties of 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 577.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23729342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).