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

C25H25ClF3N7O2S2 — CID 170569914

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

7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170569914) has the molecular formula C25H25ClF3N7O2S2 and a molecular weight of 612.10 g/mol. Its IUPAC name is 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170569914
• Molecular Formula: C25H25ClF3N7O2S2
• Molecular Weight: 612.10 g/mol
• Exact Mass: 611.12
• IUPAC Name: 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(Cl)n2)CCN1
• InChI: InChI=1S/C25H25ClF3N7O2S2/c1-13-10-35(5-4-30-13)19-3-2-16(22(26)33-19)32-24-31-9-15(25(27,28)29)20(34-24)17-8-18-21(40-17)23(37)36(6-7-39-18)14-11-38-12-14/h2-3,8-9,13-14,30H,4-7,10-12H2,1H3,(H,31,32,34)
• InChIKey: BDKIIZDTBCRDPP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.10
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170569914) is 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

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

The canonical SMILES for 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5)n3)c(Cl)n2)CCN1.

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

The InChIKey is BDKIIZDTBCRDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O2S2/c1-13-10-35(5-4-30-13)19-3-2-16(22(26)33-19)32-24-31-9-15(25(27,28)29)20(34-24)17-8-18-21(40-17)23(37)36(6-7-39-18)14-11-38-12-14/h2-3,8-9,13-14,30H,4-7,10-12H2,1H3,(H,31,32,34).

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

7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 612.10 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170569914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).