7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

C20H17ClFN5O3 — CID 1288938

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H17ClFN5O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)6-3-7-15(13)22)19(24-17)30-11-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3
InChIKeyVLMLNBVCIQGEPD-UHFFFAOYSA-N
MW429.84 g/mol
LogP2.25
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione (PubChem CID 1288938) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
PubChem CID1288938
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H17ClFN5O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)6-3-7-15(13)22)19(24-17)30-11-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3
InChIKeyVLMLNBVCIQGEPD-UHFFFAOYSA-N
XLogP2.25
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)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-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione (CID 1288938) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione is Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The InChIKey is VLMLNBVCIQGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)6-3-7-15(13)22)19(24-17)30-11-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione has a molecular weight of 429.84 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione is sourced from PubChem (CID 1288938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).