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

C26H27FN6O2S — CID 66760499

IUPAC8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)=O)c4n3)cc2)CC1
InChIInChI=1S/C26H27FN6O2S/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)36(2)35/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30)
InChIKeyYTTXCEGOXWWEBA-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.21
Rot. Bonds6

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

8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 66760499) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID66760499
Molecular FormulaC26H27FN6O2S
Molecular Weight506.61 g/mol
Exact Mass506.19
IUPAC Name8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)=O)c4n3)cc2)CC1
InChIInChI=1S/C26H27FN6O2S/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)36(2)35/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30)
InChIKeyYTTXCEGOXWWEBA-UHFFFAOYSA-N
XLogP3.21
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.21
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-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 66760499) is 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5c(F)cccc5S(C)=O)c4n3)cc2)CC1.
What is the InChIKey of 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YTTXCEGOXWWEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-31-12-14-32(15-13-31)20-9-7-19(8-10-20)29-26-28-16-18-6-11-24(34)33(25(18)30-26)17-21-22(27)4-3-5-23(21)36(2)35/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30).
What are the key properties of 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 506.61 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-6-methylsulfinylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 66760499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).