3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C25H17F2N5O2S2 — CID 59212685

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCSc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C25H17F2N5O2S2/c1-13-6-7-14(23(34)31-24-28-10-11-36-24)12-16(13)20-15-8-9-19(33)32(22(15)30-25(29-20)35-2)21-17(26)4-3-5-18(21)27/h3-12H,1-2H3,(H,28,31,34)
InChIKeyZFJXJFFOWCEONM-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.47
Rot. Bonds5

About 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59212685) has the molecular formula C25H17F2N5O2S2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59212685
Molecular FormulaC25H17F2N5O2S2
Molecular Weight521.57 g/mol
Exact Mass521.08
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCSc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C25H17F2N5O2S2/c1-13-6-7-14(23(34)31-24-28-10-11-36-24)12-16(13)20-15-8-9-19(33)32(22(15)30-25(29-20)35-2)21-17(26)4-3-5-18(21)27/h3-12H,1-2H3,(H,28,31,34)
InChIKeyZFJXJFFOWCEONM-UHFFFAOYSA-N
XLogP5.47
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 59212685) is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is CSc1nc(-c2cc(C(=O)Nc3nccs3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is ZFJXJFFOWCEONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O2S2/c1-13-6-7-14(23(34)31-24-28-10-11-36-24)12-16(13)20-15-8-9-19(33)32(22(15)30-25(29-20)35-2)21-17(26)4-3-5-18(21)27/h3-12H,1-2H3,(H,28,31,34).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 521.57 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59212685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).