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

C23H23ClFN7 — CID 42807941

IUPAC2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NCCN3CCCC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN7/c24-16-5-9-18(10-6-16)32-21(26)19-20(15-3-7-17(25)8-4-15)28-23(29-22(19)30-32)27-11-14-31-12-1-2-13-31/h3-10H,1-2,11-14,26H2,(H,27,29,30)
InChIKeyFQQGKUDSQWULDX-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.36
Rot. Bonds6

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

2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807941) has the molecular formula C23H23ClFN7 and a molecular weight of 451.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42807941
Molecular FormulaC23H23ClFN7
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NCCN3CCCC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN7/c24-16-5-9-18(10-6-16)32-21(26)19-20(15-3-7-17(25)8-4-15)28-23(29-22(19)30-32)27-11-14-31-12-1-2-13-31/h3-10H,1-2,11-14,26H2,(H,27,29,30)
InChIKeyFQQGKUDSQWULDX-UHFFFAOYSA-N
XLogP4.36
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
2-(4-fluorophenyl)-4-(4-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667600
4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669410
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-(3-chloro-4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669370
4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668968
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159
4-(2-fluoro-4-methoxyphenyl)-2-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667514

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807941) is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)cc3)nc(NCCN3CCCC3)nc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FQQGKUDSQWULDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7/c24-16-5-9-18(10-6-16)32-21(26)19-20(15-3-7-17(25)8-4-15)28-23(29-22(19)30-32)27-11-14-31-12-1-2-13-31/h3-10H,1-2,11-14,26H2,(H,27,29,30).
What are the key properties of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 451.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).