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

C29H25Cl2FN6 — CID 42808473

IUPAC6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccccc1Cl
InChIInChI=1S/C29H25Cl2FN6/c30-21-8-4-5-9-24(21)38-27(33)25-26(20-10-11-23(32)22(31)17-20)34-29(35-28(25)36-38)37-14-12-19(13-15-37)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16,33H2
InChIKeyCTWHJPKRKHVOIP-UHFFFAOYSA-N
MW547.47 g/mol
LogP6.97
Rot. Bonds5

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

6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808473) has the molecular formula C29H25Cl2FN6 and a molecular weight of 547.47 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42808473
Molecular FormulaC29H25Cl2FN6
Molecular Weight547.47 g/mol
Exact Mass546.15
IUPAC Name6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)c(Cl)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccccc1Cl
InChIInChI=1S/C29H25Cl2FN6/c30-21-8-4-5-9-24(21)38-27(33)25-26(20-10-11-23(32)22(31)17-20)34-29(35-28(25)36-38)37-14-12-19(13-15-37)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16,33H2
InChIKeyCTWHJPKRKHVOIP-UHFFFAOYSA-N
XLogP6.97
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667848
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668790
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-(2-chlorophenyl)-4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667891
2-(2-chlorophenyl)-4-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668625
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667941
4-(4-benzylpiperidin-1-yl)-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-amine
CID 15435628
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
4-(3-chloro-4-fluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42669485
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808028
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42808473) is 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc(F)c(Cl)c3)nc(N3CCC(Cc4ccccc4)CC3)nc2nn1-c1ccccc1Cl.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is CTWHJPKRKHVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN6/c30-21-8-4-5-9-24(21)38-27(33)25-26(20-10-11-23(32)22(31)17-20)34-29(35-28(25)36-38)37-14-12-19(13-15-37)16-18-6-2-1-3-7-18/h1-11,17,19H,12-16,33H2.
What are the key properties of 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 547.47 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).