6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

C23H22Cl2FN7O — CID 42667553

IUPAC6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc3nn(C)c(N)c23)c(F)c1
InChIInChI=1S/C23H22Cl2FN7O/c1-31-21(27)19-20(15-5-4-14(34-2)12-18(15)26)28-23(29-22(19)30-31)33-9-7-32(8-10-33)13-3-6-16(24)17(25)11-13/h3-6,11-12H,7-10,27H2,1-2H3
InChIKeyJXBZUTNEVREFMA-UHFFFAOYSA-N
MW502.38 g/mol
LogP4.39
Rot. Bonds4

About 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667553) has the molecular formula C23H22Cl2FN7O and a molecular weight of 502.38 g/mol. Its IUPAC name is 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667553
Molecular FormulaC23H22Cl2FN7O
Molecular Weight502.38 g/mol
Exact Mass501.12
IUPAC Name6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc3nn(C)c(N)c23)c(F)c1
InChIInChI=1S/C23H22Cl2FN7O/c1-31-21(27)19-20(15-5-4-14(34-2)12-18(15)26)28-23(29-22(19)30-31)33-9-7-32(8-10-33)13-3-6-16(24)17(25)11-13/h3-6,11-12H,7-10,27H2,1-2H3
InChIKeyJXBZUTNEVREFMA-UHFFFAOYSA-N
XLogP4.39
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 83277968
4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807757
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667498
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807732
2-benzyl-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807741
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667482
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667913
4-(2,3-difluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669297
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668645
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667976
ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667617

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667553) is 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc3nn(C)c(N)c23)c(F)c1.
What is the InChIKey of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is JXBZUTNEVREFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN7O/c1-31-21(27)19-20(15-5-4-14(34-2)12-18(15)26)28-23(29-22(19)30-31)33-9-7-32(8-10-33)13-3-6-16(24)17(25)11-13/h3-6,11-12H,7-10,27H2,1-2H3.
What are the key properties of 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 502.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-(2-fluoro-4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).