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

C23H23ClFN7 — CID 42667997

IUPAC6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C23H23ClFN7/c1-30-21(26)19-20(16-4-8-18(25)9-5-16)27-23(28-22(19)29-30)32-12-10-31(11-13-32)14-15-2-6-17(24)7-3-15/h2-9H,10-14,26H2,1H3
InChIKeyMLBAPOTUWMNCQI-UHFFFAOYSA-N
MW451.94 g/mol
LogP3.73
Rot. Bonds4

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

6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667997) has the molecular formula C23H23ClFN7 and a molecular weight of 451.94 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667997
Molecular FormulaC23H23ClFN7
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C23H23ClFN7/c1-30-21(26)19-20(16-4-8-18(25)9-5-16)27-23(28-22(19)29-30)32-12-10-31(11-13-32)14-15-2-6-17(24)7-3-15/h2-9H,10-14,26H2,1H3
InChIKeyMLBAPOTUWMNCQI-UHFFFAOYSA-N
XLogP3.73
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808410
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834
4-(4-fluorophenyl)-2-methyl-6-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667995
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667941
6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807984
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807950
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808525
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668520
2-(2-chlorophenyl)-4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667891

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667997) is 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is MLBAPOTUWMNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7/c1-30-21(26)19-20(16-4-8-18(25)9-5-16)27-23(28-22(19)29-30)32-12-10-31(11-13-32)14-15-2-6-17(24)7-3-15/h2-9H,10-14,26H2,1H3.
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 451.94 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).