3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C55H46F4N12O5S3 — CID 157140525

About 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 157140525) has the molecular formula C55H46F4N12O5S3 and a molecular weight of 1127.24 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 157140525
• Molecular Formula: C55H46F4N12O5S3
• Molecular Weight: 1127.24 g/mol
• Exact Mass: 1126.28
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCNC(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(S(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C30H29F2N7O2S.C25H17F2N5O3S2/c1-17(2)33-12-5-13-34-29-36-25(21-16-19(9-8-18(21)3)28(41)38-30-35-14-15-42-30)20-10-11-24(40)39(27(20)37-29)26-22(31)6-4-7-23(26)32;1-13-6-7-14(23(34)31-24-28-10-11-36-24)12-16(13)20-15-8-9-19(33)32(21-17(26)4-3-5-18(21)27)22(15)30-25(29-20)37(2)35/h4,6-11,14-17,33H,5,12-13H2,1-3H3,(H,34,36,37)(H,35,38,41);3-12H,1-2H3,(H,28,31,34)
• InChIKey: AKDDNPVGAVIPHW-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 220.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.24
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[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-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 157140525) is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[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-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[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-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCNC(C)C)nc2c1ccc(=O)n2-c1c(F)cccc1F.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(S(C)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is AKDDNPVGAVIPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2S.C25H17F2N5O3S2/c1-17(2)33-12-5-13-34-29-36-25(21-16-19(9-8-18(21)3)28(41)38-30-35-14-15-42-30)20-10-11-24(40)39(27(20)37-29)26-22(31)6-4-7-23(26)32;1-13-6-7-14(23(34)31-24-28-10-11-36-24)12-16(13)20-15-8-9-19(33)32(21-17(26)4-3-5-18(21)27)22(15)30-25(29-20)37(2)35/h4,6-11,14-17,33H,5,12-13H2,1-3H3,(H,34,36,37)(H,35,38,41);3-12H,1-2H3,(H,28,31,34).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 1127.24 g/mol, XLogP of 10.02, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]pyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 157140525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).