4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

C30H28ClN7O — CID 46074534

IUPAC4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3cnn4-c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C30H28ClN7O/c1-21-10-12-24(13-11-21)33-30(39)37-16-14-36(15-17-37)28-26-20-32-38(25-9-5-8-23(31)19-25)29(26)35-27(34-28)18-22-6-3-2-4-7-22/h2-13,19-20H,14-18H2,1H3,(H,33,39)
InChIKeyIHQPZEYXUZCWPC-UHFFFAOYSA-N
MW538.06 g/mol
LogP5.72
Rot. Bonds5

About 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 46074534) has the molecular formula C30H28ClN7O and a molecular weight of 538.06 g/mol. Its IUPAC name is 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID46074534
Molecular FormulaC30H28ClN7O
Molecular Weight538.06 g/mol
Exact Mass537.20
IUPAC Name4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3cnn4-c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C30H28ClN7O/c1-21-10-12-24(13-11-21)33-30(39)37-16-14-36(15-17-37)28-26-20-32-38(25-9-5-8-23(31)19-25)29(26)35-27(34-28)18-22-6-3-2-4-7-22/h2-13,19-20H,14-18H2,1H3,(H,33,39)
InChIKeyIHQPZEYXUZCWPC-UHFFFAOYSA-N
XLogP5.72
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 46074534) is 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3cnn4-c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is IHQPZEYXUZCWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O/c1-21-10-12-24(13-11-21)33-30(39)37-16-14-36(15-17-37)28-26-20-32-38(25-9-5-8-23(31)19-25)29(26)35-27(34-28)18-22-6-3-2-4-7-22/h2-13,19-20H,14-18H2,1H3,(H,33,39).
What are the key properties of 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 538.06 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46074534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).