N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C28H27N7 — CID 17016838

IUPACN-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C28H27N7/c1-21-12-14-22(15-13-21)30-26-25-20-29-35(24-10-6-3-7-11-24)27(25)32-28(31-26)34-18-16-33(17-19-34)23-8-4-2-5-9-23/h2-15,20H,16-19H2,1H3,(H,30,31,32)
InChIKeySZLOHZQCJVAKLB-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.19
Rot. Bonds5

About N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17016838) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17016838
Molecular FormulaC28H27N7
Molecular Weight461.57 g/mol
Exact Mass461.23
IUPAC NameN-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C28H27N7/c1-21-12-14-22(15-13-21)30-26-25-20-29-35(24-10-6-3-7-11-24)27(25)32-28(31-26)34-18-16-33(17-19-34)23-8-4-2-5-9-23/h2-15,20H,16-19H2,1H3,(H,30,31,32)
InChIKeySZLOHZQCJVAKLB-UHFFFAOYSA-N
XLogP5.19
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 17016838) is N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SZLOHZQCJVAKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7/c1-21-12-14-22(15-13-21)30-26-25-20-29-35(24-10-6-3-7-11-24)27(25)32-28(31-26)34-18-16-33(17-19-34)23-8-4-2-5-9-23/h2-15,20H,16-19H2,1H3,(H,30,31,32).
What are the key properties of N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 461.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17016838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).