7-[2-[2-cyclopropyl-4-[(1S)-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

C27H27F3N6OS2 — CID 172575627

About 7-[2-[2-cyclopropyl-4-[(1S)-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-[(1S)-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 172575627) has the molecular formula C27H27F3N6OS2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[(1S)-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-[(1S)-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: 172575627
• Molecular Formula: C27H27F3N6OS2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.16
• IUPAC Name: 7-[2-[2-cyclopropyl-4-[(1S)-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: CN1CCSc2cc(-c3nc(Nc4ccc(N5CC6C[C@H]5CN6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
• InChI: InChI=1S/C27H27F3N6OS2/c1-35-6-7-38-22-10-21(39-24(22)25(35)37)23-19(27(28,29)30)12-32-26(34-23)33-20-5-4-16(9-18(20)14-2-3-14)36-13-15-8-17(36)11-31-15/h4-5,9-10,12,14-15,17,31H,2-3,6-8,11,13H2,1H3,(H,32,33,34)/t15?,17-/m0/s1
• InChIKey: WOUXSTQWTKLWAR-LWKPJOBUSA-N
• XLogP: 5.57
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-[(1S)-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-[(1S)-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 172575627) is 7-[2-[2-cyclopropyl-4-[(1S)-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-[(1S)-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-[(1S)-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 CN1CCSc2cc(-c3nc(Nc4ccc(N5CC6C[C@H]5CN6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-[(1S)-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 WOUXSTQWTKLWAR-LWKPJOBUSA-N. The full InChI is InChI=1S/C27H27F3N6OS2/c1-35-6-7-38-22-10-21(39-24(22)25(35)37)23-19(27(28,29)30)12-32-26(34-23)33-20-5-4-16(9-18(20)14-2-3-14)36-13-15-8-17(36)11-31-15/h4-5,9-10,12,14-15,17,31H,2-3,6-8,11,13H2,1H3,(H,32,33,34)/t15?,17-/m0/s1.

What are the key properties of 7-[2-[2-cyclopropyl-4-[(1S)-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-[(1S)-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 572.68 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-cyclopropyl-4-[(1S)-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 172575627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).