6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C35H35F3N8O2S — CID 71249800

About 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249800) has the molecular formula C35H35F3N8O2S and a molecular weight of 688.78 g/mol. Its IUPAC name is 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249800
• Molecular Formula: C35H35F3N8O2S
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.26
• IUPAC Name: 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)N1CCCC1c1nc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cs1
• InChI: InChI=1S/C35H35F3N8O2S/c1-21-16-25(9-10-29(21)44-14-11-39-12-15-44)41-34-40-18-24-17-26(28-20-49-32(42-28)30-8-5-13-45(30)22(2)47)33(48)46(31(24)43-34)19-23-6-3-4-7-27(23)35(36,37)38/h3-4,6-7,9-10,16-18,20,30,39H,5,8,11-15,19H2,1-2H3,(H,40,41,43)
• InChIKey: BAOKPBCFACZHGD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249800) is 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCCC1c1nc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cs1.

What is the InChIKey of 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BAOKPBCFACZHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2S/c1-21-16-25(9-10-29(21)44-14-11-39-12-15-44)41-34-40-18-24-17-26(28-20-49-32(42-28)30-8-5-13-45(30)22(2)47)33(48)46(31(24)43-34)19-23-6-3-4-7-27(23)35(36,37)38/h3-4,6-7,9-10,16-18,20,30,39H,5,8,11-15,19H2,1-2H3,(H,40,41,43).

What are the key properties of 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 688.78 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).