7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H33F3N6O2S2 — CID 168889882

About 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889882) has the molecular formula C30H33F3N6O2S2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168889882
• Molecular Formula: C30H33F3N6O2S2
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.21
• IUPAC Name: 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(C3CC3)c2)CCN1C
• InChI: InChI=1S/C30H33F3N6O2S2/c1-17-14-38(8-7-37(17)2)19-5-6-23(21(11-19)18-3-4-18)35-29-34-13-22(30(31,32)33)26(36-29)24-12-25-27(43-24)28(40)39(9-10-42-25)20-15-41-16-20/h5-6,11-13,17-18,20H,3-4,7-10,14-16H2,1-2H3,(H,34,35,36)
• InChIKey: ZTUYXXWUPKEBOU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889882) is 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(C3CC3)c2)CCN1C.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is ZTUYXXWUPKEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2S2/c1-17-14-38(8-7-37(17)2)19-5-6-23(21(11-19)18-3-4-18)35-29-34-13-22(30(31,32)33)26(36-29)24-12-25-27(43-24)28(40)39(9-10-42-25)20-15-41-16-20/h5-6,11-13,17-18,20H,3-4,7-10,14-16H2,1-2H3,(H,34,35,36).

What are the key properties of 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 630.76 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).