7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C25H27F3N6O3S2 — CID 168888748

About 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888748) has the molecular formula C25H27F3N6O3S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168888748
• Molecular Formula: C25H27F3N6O3S2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.15
• IUPAC Name: 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1
• InChI: InChI=1S/C25H27F3N6O3S2/c1-3-15-12-16(34-8-6-29-7-9-34)4-5-18(15)31-24-30-14-17(25(26,27)28)21(32-24)19-13-20-22(38-19)23(35)33(2)10-11-39(20,36)37/h4-5,12-14,29H,3,6-11H2,1-2H3,(H,30,31,32)
• InChIKey: NTTRJRCMWBYAJL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888748) is 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1.

What is the InChIKey of 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is NTTRJRCMWBYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S2/c1-3-15-12-16(34-8-6-29-7-9-34)4-5-18(15)31-24-30-14-17(25(26,27)28)21(32-24)19-13-20-22(38-19)23(35)33(2)10-11-39(20,36)37/h4-5,12-14,29H,3,6-11H2,1-2H3,(H,30,31,32).

What are the key properties of 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 580.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2-ethyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).