3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile

C20H22ClN7 — CID 71138354

IUPAC3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCC#N)c2n1
InChIInChI=1S/C20H22ClN7/c1-14-23-19(27-12-10-26(2)11-13-27)17-20(24-14)28(9-5-8-22)18(25-17)15-6-3-4-7-16(15)21/h3-4,6-7H,5,9-13H2,1-2H3
InChIKeyCGCABBDHJXZQFM-UHFFFAOYSA-N
MW395.90 g/mol
LogP3.12
Rot. Bonds4

About 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile

3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile (PubChem CID 71138354) has the molecular formula C20H22ClN7 and a molecular weight of 395.90 g/mol. Its IUPAC name is 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
PubChem CID71138354
Molecular FormulaC20H22ClN7
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCC#N)c2n1
InChIInChI=1S/C20H22ClN7/c1-14-23-19(27-12-10-26(2)11-13-27)17-20(24-14)28(9-5-8-22)18(25-17)15-6-3-4-7-16(15)21/h3-4,6-7H,5,9-13H2,1-2H3
InChIKeyCGCABBDHJXZQFM-UHFFFAOYSA-N
XLogP3.12
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile?
The IUPAC name of 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile (CID 71138354) is 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile.
What is the SMILES notation for 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile?
The canonical SMILES for 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCC#N)c2n1.
What is the InChIKey of 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile?
The InChIKey is CGCABBDHJXZQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7/c1-14-23-19(27-12-10-26(2)11-13-27)17-20(24-14)28(9-5-8-22)18(25-17)15-6-3-4-7-16(15)21/h3-4,6-7H,5,9-13H2,1-2H3.
What are the key properties of 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile?
3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile has a molecular weight of 395.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]propanenitrile is sourced from PubChem (CID 71138354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).