7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione

C21H17Cl2FN4O2 — CID 83280401

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17Cl2FN4O2/c1-12(2)27-20(29)18-19(28(21(27)30)15-6-4-14(24)5-7-15)25-11-26(18)10-13-3-8-16(22)17(23)9-13/h3-9,11-12H,10H2,1-2H3
InChIKeyCSGGPFYYZMXGBE-UHFFFAOYSA-N
MW447.30 g/mol
LogP4.42
Rot. Bonds4

About 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione (PubChem CID 83280401) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
PubChem CID83280401
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17Cl2FN4O2/c1-12(2)27-20(29)18-19(28(21(27)30)15-6-4-14(24)5-7-15)25-11-26(18)10-13-3-8-16(22)17(23)9-13/h3-9,11-12H,10H2,1-2H3
InChIKeyCSGGPFYYZMXGBE-UHFFFAOYSA-N
XLogP4.42
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione (CID 83280401) is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione?
The InChIKey is CSGGPFYYZMXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c1-12(2)27-20(29)18-19(28(21(27)30)15-6-4-14(24)5-7-15)25-11-26(18)10-13-3-8-16(22)17(23)9-13/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione has a molecular weight of 447.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 83280401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).