4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

C24H24ClN7O2 — CID 42808410

IUPAC4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N
InChIInChI=1S/C24H24ClN7O2/c1-30-22(26)20-21(16-4-7-18-19(12-16)34-14-33-18)27-24(28-23(20)29-30)32-10-8-31(9-11-32)13-15-2-5-17(25)6-3-15/h2-7,12H,8-11,13-14,26H2,1H3
InChIKeyZLWJYKSPDVDYAQ-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.32
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808410) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42808410
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N
InChIInChI=1S/C24H24ClN7O2/c1-30-22(26)20-21(16-4-7-18-19(12-16)34-14-33-18)27-24(28-23(20)29-30)32-10-8-31(9-11-32)13-15-2-5-17(25)6-3-15/h2-7,12H,8-11,13-14,26H2,1H3
InChIKeyZLWJYKSPDVDYAQ-UHFFFAOYSA-N
XLogP3.32
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667997
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669152
4-(4-chlorophenyl)-2-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668123
2-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807948
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669156
[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669150
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808525
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667376
4-(3-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808342
6-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667834

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42808410) is 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCN(Cc4ccc(Cl)cc4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZLWJYKSPDVDYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-30-22(26)20-21(16-4-7-18-19(12-16)34-14-33-18)27-24(28-23(20)29-30)32-10-8-31(9-11-32)13-15-2-5-17(25)6-3-15/h2-7,12H,8-11,13-14,26H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 477.96 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).