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

C20H18ClFN6O2 — CID 1288609

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H18ClFN6O2/c1-26-17-16(18(29)27(2)20(26)30)28(11-13-14(21)6-3-7-15(13)22)19(25-17)24-10-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyGMXFDRUUOXSTFO-UHFFFAOYSA-N
MW428.86 g/mol
LogP2.28
Rot. Bonds5

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

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (PubChem CID 1288609) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
PubChem CID1288609
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H18ClFN6O2/c1-26-17-16(18(29)27(2)20(26)30)28(11-13-14(21)6-3-7-15(13)22)19(25-17)24-10-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyGMXFDRUUOXSTFO-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (CID 1288609) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The InChIKey is GMXFDRUUOXSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-26-17-16(18(29)27(2)20(26)30)28(11-13-14(21)6-3-7-15(13)22)19(25-17)24-10-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione has a molecular weight of 428.86 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 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-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 1288609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).