2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one

C23H26N6O2 — CID 135964430

IUPAC2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccccc1-c1nc2c(nc3cccc(CN4CCN(C)CC4)n32)c(=O)[nH]1
InChIInChI=1S/C23H26N6O2/c1-3-31-18-9-5-4-8-17(18)21-25-22-20(23(30)26-21)24-19-10-6-7-16(29(19)22)15-28-13-11-27(2)12-14-28/h4-10H,3,11-15H2,1-2H3,(H,25,26,30)
InChIKeyVSPYKVYRKPIICK-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.38
Rot. Bonds5

About 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one

2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one (PubChem CID 135964430) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one
PubChem CID135964430
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one
SMILESCCOc1ccccc1-c1nc2c(nc3cccc(CN4CCN(C)CC4)n32)c(=O)[nH]1
InChIInChI=1S/C23H26N6O2/c1-3-31-18-9-5-4-8-17(18)21-25-22-20(23(30)26-21)24-19-10-6-7-16(29(19)22)15-28-13-11-27(2)12-14-28/h4-10H,3,11-15H2,1-2H3,(H,25,26,30)
InChIKeyVSPYKVYRKPIICK-UHFFFAOYSA-N
XLogP2.38
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one?
The IUPAC name of 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one (CID 135964430) is 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one.
What is the SMILES notation for 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one?
The canonical SMILES for 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one is CCOc1ccccc1-c1nc2c(nc3cccc(CN4CCN(C)CC4)n32)c(=O)[nH]1.
What is the InChIKey of 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one?
The InChIKey is VSPYKVYRKPIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-31-18-9-5-4-8-17(18)21-25-22-20(23(30)26-21)24-19-10-6-7-16(29(19)22)15-28-13-11-27(2)12-14-28/h4-10H,3,11-15H2,1-2H3,(H,25,26,30).
What are the key properties of 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one?
2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one has a molecular weight of 418.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-9-[(4-methylpiperazin-1-yl)methyl]-3H-purino[9,8-a]pyridin-4-one is sourced from PubChem (CID 135964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).