7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C27H28F3N7O4S2 — CID 170183250

About 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170183250) has the molecular formula C27H28F3N7O4S2 and a molecular weight of 635.69 g/mol. Its IUPAC name is 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170183250
• Molecular Formula: C27H28F3N7O4S2
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.16
• IUPAC Name: 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: O=C1c2sc(-c3nc(Nc4ccc(N5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1
• InChI: InChI=1S/C27H28F3N7O4S2/c28-27(29,30)17-12-32-26(33-18-3-4-21(34-22(18)15-1-2-15)36-7-5-31-6-8-36)35-23(17)19-11-20-24(42-19)25(38)37(16-13-41-14-16)9-10-43(20,39)40/h3-4,11-12,15-16,31H,1-2,5-10,13-14H2,(H,32,33,35)
• InChIKey: IYKCWRGDCVUSSE-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170183250) is 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CCNCC5)nc4C4CC4)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1COC1.

What is the InChIKey of 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is IYKCWRGDCVUSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4S2/c28-27(29,30)17-12-32-26(33-18-3-4-21(34-22(18)15-1-2-15)36-7-5-31-6-8-36)35-23(17)19-11-20-24(42-19)25(38)37(16-13-41-14-16)9-10-43(20,39)40/h3-4,11-12,15-16,31H,1-2,5-10,13-14H2,(H,32,33,35).

What are the key properties of 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 635.69 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(2-cyclopropyl-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).