1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

C23H24ClN7O2 — CID 658782

IUPAC1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C23H24ClN7O2/c1-27-19-20(26-22(27)30-13-11-29(12-14-30)18-5-3-4-10-25-18)28(2)23(33)31(21(19)32)15-16-6-8-17(24)9-7-16/h3-10H,11-15H2,1-2H3
InChIKeyAUKSITNYAVYSEH-UHFFFAOYSA-N
MW465.95 g/mol
LogP1.86
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (PubChem CID 658782) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
PubChem CID658782
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
SMILESCn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C23H24ClN7O2/c1-27-19-20(26-22(27)30-13-11-29(12-14-30)18-5-3-4-10-25-18)28(2)23(33)31(21(19)32)15-16-6-8-17(24)9-7-16/h3-10H,11-15H2,1-2H3
InChIKeyAUKSITNYAVYSEH-UHFFFAOYSA-N
XLogP1.86
TPSA81.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione (CID 658782) is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is AUKSITNYAVYSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-27-19-20(26-22(27)30-13-11-29(12-14-30)18-5-3-4-10-25-18)28(2)23(33)31(21(19)32)15-16-6-8-17(24)9-7-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 465.95 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 658782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).