4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide

C26H23Cl2N9O — CID 135156530

IUPAC4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
SMILESCn1ccc(NC(=O)N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C26H23Cl2N9O/c1-34-11-10-21(33-34)31-26(38)36-14-12-35(13-15-36)24-22-25(30-16-29-24)37(18-8-6-17(27)7-9-18)23(32-22)19-4-2-3-5-20(19)28/h2-11,16H,12-15H2,1H3,(H,31,33,38)
InChIKeyCCQDWDXCYBDLDQ-UHFFFAOYSA-N
MW548.44 g/mol
LogP4.88
Rot. Bonds4

About 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide (PubChem CID 135156530) has the molecular formula C26H23Cl2N9O and a molecular weight of 548.44 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
PubChem CID135156530
Molecular FormulaC26H23Cl2N9O
Molecular Weight548.44 g/mol
Exact Mass547.14
IUPAC Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
SMILESCn1ccc(NC(=O)N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C26H23Cl2N9O/c1-34-11-10-21(33-34)31-26(38)36-14-12-35(13-15-36)24-22-25(30-16-29-24)37(18-8-6-17(27)7-9-18)23(32-22)19-4-2-3-5-20(19)28/h2-11,16H,12-15H2,1H3,(H,31,33,38)
InChIKeyCCQDWDXCYBDLDQ-UHFFFAOYSA-N
XLogP4.88
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide (CID 135156530) is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide is Cn1ccc(NC(=O)N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide?
The InChIKey is CCQDWDXCYBDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N9O/c1-34-11-10-21(33-34)31-26(38)36-14-12-35(13-15-36)24-22-25(30-16-29-24)37(18-8-6-17(27)7-9-18)23(32-22)19-4-2-3-5-20(19)28/h2-11,16H,12-15H2,1H3,(H,31,33,38).
What are the key properties of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide?
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide has a molecular weight of 548.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 135156530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).