8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C27H29FN6O2S — CID 54755425

IUPAC8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H29FN6O2S/c1-4-34-25-18(15-23(26(34)35)22-16-21(37(3)36)9-10-24(22)28)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31)
InChIKeyAFCJZULCWJKSDR-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.85
Rot. Bonds6

About 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755425) has the molecular formula C27H29FN6O2S and a molecular weight of 520.63 g/mol. Its IUPAC name is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755425
Molecular FormulaC27H29FN6O2S
Molecular Weight520.63 g/mol
Exact Mass520.21
IUPAC Name8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C27H29FN6O2S/c1-4-34-25-18(15-23(26(34)35)22-16-21(37(3)36)9-10-24(22)28)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31)
InChIKeyAFCJZULCWJKSDR-UHFFFAOYSA-N
XLogP3.85
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 54755425) is 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-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-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2cc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AFCJZULCWJKSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2S/c1-4-34-25-18(15-23(26(34)35)22-16-21(37(3)36)9-10-24(22)28)17-29-27(31-25)30-19-5-7-20(8-6-19)33-13-11-32(2)12-14-33/h5-10,15-17H,4,11-14H2,1-3H3,(H,29,30,31).
What are the key properties of 8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 520.63 g/mol, XLogP of 3.85, 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-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).