7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C18H19FN4O3S — CID 50923115

IUPAC7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(F)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C18H19FN4O3S/c1-10(2)21-17-16-14(20-9-23(3)18(16)24)8-13(22-17)11-5-6-12(19)15(7-11)27(4,25)26/h5-10H,1-4H3,(H,21,22)
InChIKeyUYGQWYUOTCHIGY-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.36
Rot. Bonds4

About 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923115) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923115
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(F)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C18H19FN4O3S/c1-10(2)21-17-16-14(20-9-23(3)18(16)24)8-13(22-17)11-5-6-12(19)15(7-11)27(4,25)26/h5-10H,1-4H3,(H,21,22)
InChIKeyUYGQWYUOTCHIGY-UHFFFAOYSA-N
XLogP2.36
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923115) is 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(F)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UYGQWYUOTCHIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-10(2)21-17-16-14(20-9-23(3)18(16)24)8-13(22-17)11-5-6-12(19)15(7-11)27(4,25)26/h5-10H,1-4H3,(H,21,22).
What are the key properties of 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 390.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).