4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one

C29H36N8O2 — CID 155547701

IUPAC4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C29H36N8O2/c1-19-16-20(2)32-29(38)23(19)17-30-27-25-28(37(18-31-25)24-6-4-5-15-39-24)34-26(33-27)21-7-9-22(10-8-21)36-13-11-35(3)12-14-36/h7-10,16,18,24H,4-6,11-15,17H2,1-3H3,(H,32,38)(H,30,33,34)
InChIKeyFHIBZDWZIGUQQQ-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.86
Rot. Bonds6

About 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one

4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 155547701) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID155547701
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C29H36N8O2/c1-19-16-20(2)32-29(38)23(19)17-30-27-25-28(37(18-31-25)24-6-4-5-15-39-24)34-26(33-27)21-7-9-22(10-8-21)36-13-11-35(3)12-14-36/h7-10,16,18,24H,4-6,11-15,17H2,1-3H3,(H,32,38)(H,30,33,34)
InChIKeyFHIBZDWZIGUQQQ-UHFFFAOYSA-N
XLogP3.86
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one (CID 155547701) is 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one is Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is FHIBZDWZIGUQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-19-16-20(2)32-29(38)23(19)17-30-27-25-28(37(18-31-25)24-6-4-5-15-39-24)34-26(33-27)21-7-9-22(10-8-21)36-13-11-35(3)12-14-36/h7-10,16,18,24H,4-6,11-15,17H2,1-3H3,(H,32,38)(H,30,33,34).
What are the key properties of 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 528.66 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[[[2-[4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-6-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 155547701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).