2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C28H24Cl2FN7 — CID 42807948

IUPAC2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FN7/c29-20-5-1-18(2-6-20)17-36-13-15-37(16-14-36)28-33-25(19-3-9-22(31)10-4-19)24-26(32)38(35-27(24)34-28)23-11-7-21(30)8-12-23/h1-12H,13-17,32H2
InChIKeyWXPPINMTBFAANL-UHFFFAOYSA-N
MW548.45 g/mol
LogP5.83
Rot. Bonds5

About 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807948) has the molecular formula C28H24Cl2FN7 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807948
Molecular FormulaC28H24Cl2FN7
Molecular Weight548.45 g/mol
Exact Mass547.15
IUPAC Name2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FN7/c29-20-5-1-18(2-6-20)17-36-13-15-37(16-14-36)28-33-25(19-3-9-22(31)10-4-19)24-26(32)38(35-27(24)34-28)23-11-7-21(30)8-12-23/h1-12H,13-17,32H2
InChIKeyWXPPINMTBFAANL-UHFFFAOYSA-N
XLogP5.83
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667941
2,4-bis(4-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667944
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807950
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807984
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668520
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667913
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808525
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808028
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667976

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807948) is 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc(F)cc3)nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WXPPINMTBFAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN7/c29-20-5-1-18(2-6-20)17-36-13-15-37(16-14-36)28-33-25(19-3-9-22(31)10-4-19)24-26(32)38(35-27(24)34-28)23-11-7-21(30)8-12-23/h1-12H,13-17,32H2.
What are the key properties of 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 548.45 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).