8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione

C18H19FN4O4S — CID 146283011

IUPAC8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-7-8-11)23(18(25)22(2)16(14)24)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
InChIKeyPMWWYOQFPPBQIG-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.80
Rot. Bonds5

About 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione

8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione (PubChem CID 146283011) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
PubChem CID146283011
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2ccccc2F)c1=O
InChIInChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-7-8-11)23(18(25)22(2)16(14)24)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3
InChIKeyPMWWYOQFPPBQIG-UHFFFAOYSA-N
XLogP0.80
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione (CID 146283011) is 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(=O)(=O)CC3CC3)n2C)n(Cc2ccccc2F)c1=O.
What is the InChIKey of 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
The InChIKey is PMWWYOQFPPBQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-21-14-15(20-17(21)28(26,27)10-11-7-8-11)23(18(25)22(2)16(14)24)9-12-5-3-4-6-13(12)19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione?
8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione has a molecular weight of 406.44 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethylsulfonyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 146283011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).