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

C26H26FN5O3S — CID 54755549

IUPAC8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C26H26FN5O3S/c1-3-32-24-17(12-21(25(32)33)20-13-19(36(2)34)8-9-22(20)27)14-29-26(31-24)30-18-6-4-16(5-7-18)23-15-28-10-11-35-23/h4-9,12-14,23,28H,3,10-11,15H2,1-2H3,(H,29,30,31)
InChIKeyVLNGMQBVQXXQPE-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.76
Rot. Bonds6

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

8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755549) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755549
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C26H26FN5O3S/c1-3-32-24-17(12-21(25(32)33)20-13-19(36(2)34)8-9-22(20)27)14-29-26(31-24)30-18-6-4-16(5-7-18)23-15-28-10-11-35-23/h4-9,12-14,23,28H,3,10-11,15H2,1-2H3,(H,29,30,31)
InChIKeyVLNGMQBVQXXQPE-UHFFFAOYSA-N
XLogP3.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54755549) is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VLNGMQBVQXXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-3-32-24-17(12-21(25(32)33)20-13-19(36(2)34)8-9-22(20)27)14-29-26(31-24)30-18-6-4-16(5-7-18)23-15-28-10-11-35-23/h4-9,12-14,23,28H,3,10-11,15H2,1-2H3,(H,29,30,31).
What are the key properties of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 507.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 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-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).