7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H33F3N6O2S2 — CID 170569985

About 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170569985) has the molecular formula C30H33F3N6O2S2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170569985
• Molecular Formula: C30H33F3N6O2S2
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.21
• IUPAC Name: 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: COCCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C)CCS4)n2)c(C2CC2)c1
• InChI: InChI=1S/C30H33F3N6O2S2/c1-37-8-10-42-25-13-24(43-27(25)28(37)40)26-22(30(31,32)33)14-34-29(36-26)35-23-6-5-18(12-21(23)17-3-4-17)39-16-19-11-20(39)15-38(19)7-9-41-2/h5-6,12-14,17,19-20H,3-4,7-11,15-16H2,1-2H3,(H,34,35,36)
• InChIKey: SZPXYBIQAXSHEV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• 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-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170569985) is 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is COCCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C)CCS4)n2)c(C2CC2)c1.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

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

What are the key properties of 7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 630.76 g/mol, XLogP of 5.93, 8 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-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).