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

C25H24F2N6OS — CID 68653574

IUPAC8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(N(c3ccccc3)N3CCNCC3F)nc21
InChIInChI=1S/C25H24F2N6OS/c1-35-21-9-5-8-20(26)19(21)16-31-23(34)11-10-17-14-29-25(30-24(17)31)33(18-6-3-2-4-7-18)32-13-12-28-15-22(32)27/h2-11,14,22,28H,12-13,15-16H2,1H3
InChIKeyGUWWCPSRBUKQDQ-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.95
Rot. Bonds6

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

8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 68653574) 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-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID68653574
Molecular FormulaC25H24F2N6OS
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1cccc(F)c1Cn1c(=O)ccc2cnc(N(c3ccccc3)N3CCNCC3F)nc21
InChIInChI=1S/C25H24F2N6OS/c1-35-21-9-5-8-20(26)19(21)16-31-23(34)11-10-17-14-29-25(30-24(17)31)33(18-6-3-2-4-7-18)32-13-12-28-15-22(32)27/h2-11,14,22,28H,12-13,15-16H2,1H3
InChIKeyGUWWCPSRBUKQDQ-UHFFFAOYSA-N
XLogP3.95
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one (CID 68653574) is 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one is CSc1cccc(F)c1Cn1c(=O)ccc2cnc(N(c3ccccc3)N3CCNCC3F)nc21.
What is the InChIKey of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GUWWCPSRBUKQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6OS/c1-35-21-9-5-8-20(26)19(21)16-31-23(34)11-10-17-14-29-25(30-24(17)31)33(18-6-3-2-4-7-18)32-13-12-28-15-22(32)27/h2-11,14,22,28H,12-13,15-16H2,1H3.
What are the key properties of 8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 494.57 g/mol, XLogP of 3.95, 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-(N-(2-fluoropiperazin-1-yl)anilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 68653574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).