3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H23Cl2N7 — CID 44563041

IUPAC3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H23Cl2N7/c1-30(2)12-7-13-31-21-16(14-25-22(28-21)26-15-8-4-3-5-9-15)20(29-31)27-19-17(23)10-6-11-18(19)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyGVKJVGIHBKFCIP-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.57
Rot. Bonds8

About 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 44563041) has the molecular formula C22H23Cl2N7 and a molecular weight of 456.38 g/mol. Its IUPAC name is 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID44563041
Molecular FormulaC22H23Cl2N7
Molecular Weight456.38 g/mol
Exact Mass455.14
IUPAC Name3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H23Cl2N7/c1-30(2)12-7-13-31-21-16(14-25-22(28-21)26-15-8-4-3-5-9-15)20(29-31)27-19-17(23)10-6-11-18(19)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyGVKJVGIHBKFCIP-UHFFFAOYSA-N
XLogP5.57
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine 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-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 44563041) is 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc21.
What is the InChIKey of 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is GVKJVGIHBKFCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7/c1-30(2)12-7-13-31-21-16(14-25-22(28-21)26-15-8-4-3-5-9-15)20(29-31)27-19-17(23)10-6-11-18(19)24/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 456.38 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dichlorophenyl)-1-[3-(dimethylamino)propyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 44563041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).