1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one

C23H28ClN7O — CID 62705989

IUPAC1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1
InChIInChI=1S/C23H28ClN7O/c1-16-25-22(30-12-10-28(2)11-13-30)20-23(26-16)31(15-14-29-9-5-8-19(29)32)21(27-20)17-6-3-4-7-18(17)24/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyZUDSRURPOZQCNO-UHFFFAOYSA-N
MW453.98 g/mol
LogP2.83
Rot. Bonds5

About 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 62705989) has the molecular formula C23H28ClN7O and a molecular weight of 453.98 g/mol. Its IUPAC name is 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID62705989
Molecular FormulaC23H28ClN7O
Molecular Weight453.98 g/mol
Exact Mass453.20
IUPAC Name1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1
InChIInChI=1S/C23H28ClN7O/c1-16-25-22(30-12-10-28(2)11-13-30)20-23(26-16)31(15-14-29-9-5-8-19(29)32)21(27-20)17-6-3-4-7-18(17)24/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyZUDSRURPOZQCNO-UHFFFAOYSA-N
XLogP2.83
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one (CID 62705989) is 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCN3CCCC3=O)c2n1.
What is the InChIKey of 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is ZUDSRURPOZQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O/c1-16-25-22(30-12-10-28(2)11-13-30)20-23(26-16)31(15-14-29-9-5-8-19(29)32)21(27-20)17-6-3-4-7-18(17)24/h3-4,6-7H,5,8-15H2,1-2H3.
What are the key properties of 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 453.98 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 62705989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).