7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C27H27F3N6O3S2 — CID 170317671

About 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170317671) has the molecular formula C27H27F3N6O3S2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170317671
• Molecular Formula: C27H27F3N6O3S2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.15
• IUPAC Name: 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CN1CCS(=O)(=O)c2cc(-c3nc(Nc4ccc(N5C6CNCC5C6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
• InChI: InChI=1S/C27H27F3N6O3S2/c1-35-6-7-41(38,39)22-10-21(40-24(22)25(35)37)23-19(27(28,29)30)13-32-26(34-23)33-20-5-4-15(9-18(20)14-2-3-14)36-16-8-17(36)12-31-11-16/h4-5,9-10,13-14,16-17,31H,2-3,6-8,11-12H2,1H3,(H,32,33,34)
• InChIKey: SWUJCXARXJTRJX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317671) is 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4ccc(N5C6CNCC5C6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is SWUJCXARXJTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S2/c1-35-6-7-41(38,39)22-10-21(40-24(22)25(35)37)23-19(27(28,29)30)13-32-26(34-23)33-20-5-4-15(9-18(20)14-2-3-14)36-16-8-17(36)12-31-11-16/h4-5,9-10,13-14,16-17,31H,2-3,6-8,11-12H2,1H3,(H,32,33,34).

What are the key properties of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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 604.68 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)anilino]-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 170317671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).