4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H22Cl2FN7 — CID 42669410

IUPAC4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCCC3)nc2nn1-c1ccccc1Cl
InChIInChI=1S/C23H22Cl2FN7/c24-15-5-1-2-6-18(15)33-21(27)19-20(14-7-8-17(26)16(25)13-14)29-23(30-22(19)31-33)28-9-12-32-10-3-4-11-32/h1-2,5-8,13H,3-4,9-12,27H2,(H,28,30,31)
InChIKeyIRJZEDVHFUKAIE-UHFFFAOYSA-N
MW486.38 g/mol
LogP5.02
Rot. Bonds6

About 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669410) has the molecular formula C23H22Cl2FN7 and a molecular weight of 486.38 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669410
Molecular FormulaC23H22Cl2FN7
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCCC3)nc2nn1-c1ccccc1Cl
InChIInChI=1S/C23H22Cl2FN7/c24-15-5-1-2-6-18(15)33-21(27)19-20(14-7-8-17(26)16(25)13-14)29-23(30-22(19)31-33)28-9-12-32-10-3-4-11-32/h1-2,5-8,13H,3-4,9-12,27H2,(H,28,30,31)
InChIKeyIRJZEDVHFUKAIE-UHFFFAOYSA-N
XLogP5.02
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[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

Related Compounds

4-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669370
2-(2-chlorophenyl)-4-(2,3-difluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808421
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941
4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
2-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807899
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668016
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808473
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159
4-(3-chloro-4-fluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669484
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669410) is 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)c(Cl)c3)nc(NCCN3CCCC3)nc2nn1-c1ccccc1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is IRJZEDVHFUKAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN7/c24-15-5-1-2-6-18(15)33-21(27)19-20(14-7-8-17(26)16(25)13-14)29-23(30-22(19)31-33)28-9-12-32-10-3-4-11-32/h1-2,5-8,13H,3-4,9-12,27H2,(H,28,30,31).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 486.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).