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

C26H27FN6OS — CID 46701100

IUPAC8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C26H27FN6OS/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)35-2/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30)
InChIKeyMAJACNFXJXCLSF-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.20
Rot. Bonds6

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

8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 46701100) has the molecular formula C26H27FN6OS and a molecular weight of 490.61 g/mol. Its IUPAC name is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID46701100
Molecular FormulaC26H27FN6OS
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C26H27FN6OS/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)35-2/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30)
InChIKeyMAJACNFXJXCLSF-UHFFFAOYSA-N
XLogP4.20
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.20
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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Related Compounds

8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760734
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375128
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 66760744
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 67997535
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893
8-(1,1-diphenylpropan-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375264

Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 46701100) is 8-[(2-fluoro-6-methylsulfanylphenyl)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-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MAJACNFXJXCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6OS/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)35-2/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,30).
What are the key properties of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 490.61 g/mol, XLogP of 4.20, 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-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46701100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).