8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C27H28FN5O3S — CID 54755550

IUPAC8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C27H28FN5O3S/c1-4-33-25-18(13-22(26(33)34)21-14-20(37(3)35)9-10-23(21)28)15-29-27(31-25)30-19-7-5-17(6-8-19)24-16-32(2)11-12-36-24/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,29,30,31)
InChIKeyIBOXUSZWSFTKDN-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.10
Rot. Bonds6

About 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755550) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755550
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21
InChIInChI=1S/C27H28FN5O3S/c1-4-33-25-18(13-22(26(33)34)21-14-20(37(3)35)9-10-23(21)28)15-29-27(31-25)30-19-7-5-17(6-8-19)24-16-32(2)11-12-36-24/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,29,30,31)
InChIKeyIBOXUSZWSFTKDN-UHFFFAOYSA-N
XLogP4.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54755550) is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IBOXUSZWSFTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-4-33-25-18(13-22(26(33)34)21-14-20(37(3)35)9-10-23(21)28)15-29-27(31-25)30-19-7-5-17(6-8-19)24-16-32(2)11-12-36-24/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,29,30,31).
What are the key properties of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 521.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).