1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

C23H23FN6O3S — CID 69089118

IUPAC1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
SMILESCSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)C)no4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H23FN6O3S/c1-11(2)17-9-19(33-29-17)27-22(32)26-18-8-14(12(3)6-16(18)24)15-7-13-10-25-23(34-5)28-20(13)30(4)21(15)31/h6-11H,1-5H3,(H2,26,27,32)
InChIKeyNPGQHEVSZDMBOG-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea

1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (PubChem CID 69089118) has the molecular formula C23H23FN6O3S and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
PubChem CID69089118
Molecular FormulaC23H23FN6O3S
Molecular Weight482.54 g/mol
Exact Mass482.15
IUPAC Name1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
SMILESCSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)C)no4)c(F)cc3C)c(=O)n(C)c2n1
InChIInChI=1S/C23H23FN6O3S/c1-11(2)17-9-19(33-29-17)27-22(32)26-18-8-14(12(3)6-16(18)24)15-7-13-10-25-23(34-5)28-20(13)30(4)21(15)31/h6-11H,1-5H3,(H2,26,27,32)
InChIKeyNPGQHEVSZDMBOG-UHFFFAOYSA-N
XLogP4.92
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea (CID 69089118) is 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is CSc1ncc2cc(-c3cc(NC(=O)Nc4cc(C(C)C)no4)c(F)cc3C)c(=O)n(C)c2n1.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?
The InChIKey is NPGQHEVSZDMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S/c1-11(2)17-9-19(33-29-17)27-22(32)26-18-8-14(12(3)6-16(18)24)15-7-13-10-25-23(34-5)28-20(13)30(4)21(15)31/h6-11H,1-5H3,(H2,26,27,32).
What are the key properties of 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea?
1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea has a molecular weight of 482.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 69089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).