7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

C22H24N6O4 — CID 665420

IUPAC7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCc1cccc(OCC(O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H24N6O4/c1-14-5-3-7-17(9-14)32-13-16(29)12-28-18-19(27(2)22(31)26-20(18)30)25-21(28)24-11-15-6-4-8-23-10-15/h3-10,16,29H,11-13H2,1-2H3,(H,24,25)(H,26,30,31)
InChIKeyUVUCPMGCGBBZTN-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.18
Rot. Bonds8

About 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (PubChem CID 665420) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
PubChem CID665420
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCc1cccc(OCC(O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C22H24N6O4/c1-14-5-3-7-17(9-14)32-13-16(29)12-28-18-19(27(2)22(31)26-20(18)30)25-21(28)24-11-15-6-4-8-23-10-15/h3-10,16,29H,11-13H2,1-2H3,(H,24,25)(H,26,30,31)
InChIKeyUVUCPMGCGBBZTN-UHFFFAOYSA-N
XLogP1.18
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione 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 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (CID 665420) is 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is Cc1cccc(OCC(O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The InChIKey is UVUCPMGCGBBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-14-5-3-7-17(9-14)32-13-16(29)12-28-18-19(27(2)22(31)26-20(18)30)25-21(28)24-11-15-6-4-8-23-10-15/h3-10,16,29H,11-13H2,1-2H3,(H,24,25)(H,26,30,31).
What are the key properties of 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione has a molecular weight of 436.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 665420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).