7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane

C30H35F3N6O4S2 — CID 170570025

About 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane

7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane (PubChem CID 170570025) has the molecular formula C30H35F3N6O4S2 and a molecular weight of 664.78 g/mol. Its IUPAC name is 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane.

Molecular Properties

• Compound Name: 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane
• PubChem CID: 170570025
• Molecular Formula: C30H35F3N6O4S2
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.21
• IUPAC Name: 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane
• SMILES: COC.O=C1c2sc(-c3nc(Nc4ccc(N5CCNCC5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)CCN1C1COC1
• InChI: InChI=1S/C28H29F3N6O3S2.C2H6O/c29-28(30,31)20-13-33-27(34-21-4-3-17(11-19(21)16-1-2-16)36-7-5-32-6-8-36)35-24(20)22-12-23-25(41-22)26(38)37(9-10-42(23)39)18-14-40-15-18;1-3-2/h3-4,11-13,16,18,32H,1-2,5-10,14-15H2,(H,33,34,35);1-2H3
• InChIKey: SMEJKITZBCLCMB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane?

The IUPAC name of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane (CID 170570025) is 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane.

What is the SMILES notation for 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane?

The canonical SMILES for 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane is COC.O=C1c2sc(-c3nc(Nc4ccc(N5CCNCC5)cc4C4CC4)ncc3C(F)(F)F)cc2S(=O)CCN1C1COC1.

What is the InChIKey of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane?

The InChIKey is SMEJKITZBCLCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S2.C2H6O/c29-28(30,31)20-13-33-27(34-21-4-3-17(11-19(21)16-1-2-16)36-7-5-32-6-8-36)35-24(20)22-12-23-25(41-22)26(38)37(9-10-42(23)39)18-14-40-15-18;1-3-2/h3-4,11-13,16,18,32H,1-2,5-10,14-15H2,(H,33,34,35);1-2H3.

What are the key properties of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane?

7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane has a molecular weight of 664.78 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methoxymethane is sourced from PubChem (CID 170570025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).