4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H26F3N5S3 — CID 170569798

About 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170569798) has the molecular formula C24H26F3N5S3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 170569798
• Molecular Formula: C24H26F3N5S3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.13
• IUPAC Name: 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)CSCCS3)n1
• InChI: InChI=1S/C24H26F3N5S3/c1-2-15-11-16(32-7-5-28-6-8-32)3-4-18(15)30-23-29-13-17(24(25,26)27)22(31-23)20-12-19-21(35-20)14-33-9-10-34-19/h3-4,11-13,28H,2,5-10,14H2,1H3,(H,29,30,31)
• InChIKey: ICOFEGJPNOWOBZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170569798) is 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is CCc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)CSCCS3)n1.

What is the InChIKey of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is ICOFEGJPNOWOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5S3/c1-2-15-11-16(32-7-5-28-6-8-32)3-4-18(15)30-23-29-13-17(24(25,26)27)22(31-23)20-12-19-21(35-20)14-33-9-10-34-19/h3-4,11-13,28H,2,5-10,14H2,1H3,(H,29,30,31).

What are the key properties of 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?

4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 537.70 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170569798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).