4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C32H35F3N6OS2 — CID 168888567

About 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888567) has the molecular formula C32H35F3N6OS2 and a molecular weight of 640.80 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168888567
• Molecular Formula: C32H35F3N6OS2
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.23
• IUPAC Name: 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: O=C1c2sc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cc4C4CC4)ncc3C(F)(F)F)cc2SCCN1C1CC1
• InChI: InChI=1S/C32H35F3N6OS2/c33-32(34,35)24-17-36-31(38-28(24)26-16-27-29(44-26)30(42)41(13-14-43-27)21-5-6-21)37-25-8-7-22(15-23(25)20-3-4-20)40-11-9-39(10-12-40)18-19-1-2-19/h7-8,15-17,19-21H,1-6,9-14,18H2,(H,36,37,38)
• InChIKey: XXSJASXBNZBEJT-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888567) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

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

The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4ccc(N5CCN(CC6CC6)CC5)cc4C4CC4)ncc3C(F)(F)F)cc2SCCN1C1CC1.

What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is XXSJASXBNZBEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6OS2/c33-32(34,35)24-17-36-31(38-28(24)26-16-27-29(44-26)30(42)41(13-14-43-27)21-5-6-21)37-25-8-7-22(15-23(25)20-3-4-20)40-11-9-39(10-12-40)18-19-1-2-19/h7-8,15-17,19-21H,1-6,9-14,18H2,(H,36,37,38).

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

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 640.80 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).