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

C31H35F3N6O3S2 — CID 170570067

About 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-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 170570067) has the molecular formula C31H35F3N6O3S2 and a molecular weight of 660.79 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-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: 170570067
• Molecular Formula: C31H35F3N6O3S2
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.22
• IUPAC Name: 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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)CCN1CCO
• InChI: InChI=1S/C31H35F3N6O3S2/c1-18-15-39(7-6-38(18)8-10-41)20-4-5-24(22(12-20)19-2-3-19)36-30-35-14-23(31(32,33)34)27(37-30)25-13-26-28(45-25)29(42)40(9-11-44-26)21-16-43-17-21/h4-5,12-14,18-19,21,41H,2-3,6-11,15-17H2,1H3,(H,35,36,37)
• InChIKey: RWCTVEFEXYPWQL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170570067) is 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-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)CCN1CCO.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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 RWCTVEFEXYPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3S2/c1-18-15-39(7-6-38(18)8-10-41)20-4-5-24(22(12-20)19-2-3-19)36-30-35-14-23(31(32,33)34)27(37-30)25-13-26-28(45-25)29(42)40(9-11-44-26)21-16-43-17-21/h4-5,12-14,18-19,21,41H,2-3,6-11,15-17H2,1H3,(H,35,36,37).

What are the key properties of 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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-[4-(2-hydroxyethyl)-3-methylpiperazin-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 660.79 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-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 170570067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).