7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C27H28F3N7OS2 — CID 176737195

About 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 176737195) has the molecular formula C27H28F3N7OS2 and a molecular weight of 587.70 g/mol. Its IUPAC name is 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 176737195
• Molecular Formula: C27H28F3N7OS2
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.17
• IUPAC Name: 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CN1CCSc2cc(-c3nc(Nc4cnc(N5C[C@H]6C[C@@H]5CN6C)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
• InChI: InChI=1S/C27H28F3N7OS2/c1-35-5-6-39-21-9-20(40-24(21)25(35)38)23-18(27(28,29)30)10-32-26(34-23)33-19-11-31-22(8-17(19)14-3-4-14)37-13-15-7-16(37)12-36(15)2/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,32,33,34)/t15-,16-/m1/s1
• InChIKey: PTGCHBOXHXIWNV-HZPDHXFCSA-N
• XLogP: 5.31
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 176737195) is 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-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-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCSc2cc(-c3nc(Nc4cnc(N5C[C@H]6C[C@@H]5CN6C)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.

What is the InChIKey of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is PTGCHBOXHXIWNV-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H28F3N7OS2/c1-35-5-6-39-21-9-20(40-24(21)25(35)38)23-18(27(28,29)30)10-32-26(34-23)33-19-11-31-22(8-17(19)14-3-4-14)37-13-15-7-16(37)12-36(15)2/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,32,33,34)/t15-,16-/m1/s1.

What are the key properties of 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 587.70 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 176737195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).