3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide

C19H22N6O3 — CID 156889693

IUPAC3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-11-9-12(16(20)26)3-4-14(11)22-18-21-10-15-17(23-18)25(19(27)24(15)2)13-5-7-28-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyLCRWFLRGFLYWGE-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.63
Rot. Bonds4

About 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide

3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide (PubChem CID 156889693) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
PubChem CID156889693
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C19H22N6O3/c1-11-9-12(16(20)26)3-4-14(11)22-18-21-10-15-17(23-18)25(19(27)24(15)2)13-5-7-28-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H2,20,26)(H,21,22,23)
InChIKeyLCRWFLRGFLYWGE-UHFFFAOYSA-N
XLogP1.63
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide 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 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The IUPAC name of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide (CID 156889693) is 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The canonical SMILES for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide is Cc1cc(C(N)=O)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The InChIKey is LCRWFLRGFLYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11-9-12(16(20)26)3-4-14(11)22-18-21-10-15-17(23-18)25(19(27)24(15)2)13-5-7-28-8-6-13/h3-4,9-10,13H,5-8H2,1-2H3,(H2,20,26)(H,21,22,23).
What are the key properties of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide has a molecular weight of 382.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide is sourced from PubChem (CID 156889693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).