7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C27H29F3N6O3S2 — CID 168889190

About 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-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 168889190) has the molecular formula C27H29F3N6O3S2 and a molecular weight of 606.70 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-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: 168889190
• Molecular Formula: C27H29F3N6O3S2
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.17
• IUPAC Name: 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: C[C@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1
• InChI: InChI=1S/C27H29F3N6O3S2/c1-15-14-36(8-7-31-15)17-5-6-20(18(11-17)16-3-4-16)33-26-32-13-19(27(28,29)30)23(34-26)21-12-22-24(40-21)25(37)35(2)9-10-41(22,38)39/h5-6,11-13,15-16,31H,3-4,7-10,14H2,1-2H3,(H,32,33,34)/t15-/m0/s1
• InChIKey: FXFQFTDENYTFGD-HNNXBMFYSA-N
• XLogP: 4.50
• 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	606.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889190) is 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is C[C@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1.

What is the InChIKey of 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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 FXFQFTDENYTFGD-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S2/c1-15-14-36(8-7-31-15)17-5-6-20(18(11-17)16-3-4-16)33-26-32-13-19(27(28,29)30)23(34-26)21-12-22-24(40-21)25(37)35(2)9-10-41(22,38)39/h5-6,11-13,15-16,31H,3-4,7-10,14H2,1-2H3,(H,32,33,34)/t15-/m0/s1.

What are the key properties of 7-[2-[2-cyclopropyl-4-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-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 606.70 g/mol, XLogP of 4.50, 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-[(3S)-3-methylpiperazin-1-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 168889190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).