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

C25H24F2N6OS — CID 66760744

IUPAC8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C25H24F2N6OS/c1-35-22-4-2-3-19(26)18(22)15-33-23(34)8-5-16-14-29-25(31-24(16)33)30-17-6-7-21(20(27)13-17)32-11-9-28-10-12-32/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,30,31)
InChIKeyZWISHKSHLJEJSR-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.99
Rot. Bonds6

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

8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 66760744) has the molecular formula C25H24F2N6OS and a molecular weight of 494.57 g/mol. Its IUPAC name is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID66760744
Molecular FormulaC25H24F2N6OS
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C25H24F2N6OS/c1-35-22-4-2-3-19(26)18(22)15-33-23(34)8-5-16-14-29-25(31-24(16)33)30-17-6-7-21(20(27)13-17)32-11-9-28-10-12-32/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,30,31)
InChIKeyZWISHKSHLJEJSR-UHFFFAOYSA-N
XLogP3.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701100
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 66760579
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-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511116
8-ethyl-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330206
N-[3-[2-(3-fluoro-4-piperazin-1-ylanilino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465868
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375128
N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 71487066
2-(4-fluoro-3-methylanilino)-8-propylpyrido[2,3-d]pyrimidin-7-one
CID 10267671
6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395708
N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277

Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 66760744) is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CSc1cccc(F)c1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZWISHKSHLJEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-35-22-4-2-3-19(26)18(22)15-33-23(34)8-5-16-14-29-25(31-24(16)33)30-17-6-7-21(20(27)13-17)32-11-9-28-10-12-32/h2-8,13-14,28H,9-12,15H2,1H3,(H,29,30,31).
What are the key properties of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 494.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 66760744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).