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

C29H27ClFN7O — CID 42807950

IUPAC2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(CCOc4ccccc4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClFN7O/c30-21-8-12-23(13-9-21)38-27(32)25-26(20-6-10-22(31)11-7-20)33-29(34-28(25)35-38)37-16-14-36(15-17-37)18-19-39-24-4-2-1-3-5-24/h1-13H,14-19,32H2
InChIKeyZQNPUQGLXXFPNS-UHFFFAOYSA-N
MW544.03 g/mol
LogP5.06
Rot. Bonds7

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

2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807950) has the molecular formula C29H27ClFN7O and a molecular weight of 544.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807950
Molecular FormulaC29H27ClFN7O
Molecular Weight544.03 g/mol
Exact Mass543.19
IUPAC Name2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(-c3ccc(F)cc3)nc(N3CCN(CCOc4ccccc4)CC3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClFN7O/c30-21-8-12-23(13-9-21)38-27(32)25-26(20-6-10-22(31)11-7-20)33-29(34-28(25)35-38)37-16-14-36(15-17-37)18-19-39-24-4-2-1-3-5-24/h1-13H,14-19,32H2
InChIKeyZQNPUQGLXXFPNS-UHFFFAOYSA-N
XLogP5.06
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667941
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
2-methyl-6-[4-(2-phenoxyethyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669362
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667913
2,4-bis(4-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667944
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123
2-(2-chlorophenyl)-4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667891
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
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807950) is 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc(F)cc3)nc(N3CCN(CCOc4ccccc4)CC3)nc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZQNPUQGLXXFPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7O/c30-21-8-12-23(13-9-21)38-27(32)25-26(20-6-10-22(31)11-7-20)33-29(34-28(25)35-38)37-16-14-36(15-17-37)18-19-39-24-4-2-1-3-5-24/h1-13H,14-19,32H2.
What are the key properties of 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 544.03 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).