5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine

C43H36F3N9O3S2 — CID 171932481

About 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine

5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 171932481) has the molecular formula C43H36F3N9O3S2 and a molecular weight of 847.95 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 171932481
• Molecular Formula: C43H36F3N9O3S2
• Molecular Weight: 847.95 g/mol
• Exact Mass: 847.23
• IUPAC Name: 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: COCCNc1nc(-c2nccn2COc2nc(-c3nccn3C)nc3c(-c4cccc(C(F)(F)F)c4)csc23)nc2sc(=C3C=CC(OC)=CC3)c(=C3C=CC=CC3)c12
• InChI: InChI=1S/C43H36F3N9O3S2/c1-54-19-16-48-39(54)37-50-33-30(27-10-7-11-28(22-27)43(44,45)46)23-59-35(33)41(52-37)58-24-55-20-17-49-40(55)38-51-36(47-18-21-56-2)32-31(25-8-5-4-6-9-25)34(60-42(32)53-38)26-12-14-29(57-3)15-13-26/h4-8,10-12,14-17,19-20,22-23H,9,13,18,21,24H2,1-3H3,(H,47,51,53)
• InChIKey: YIAGQWKWVSFXSY-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.95
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine (CID 171932481) is 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(-c2nccn2COc2nc(-c3nccn3C)nc3c(-c4cccc(C(F)(F)F)c4)csc23)nc2sc(=C3C=CC(OC)=CC3)c(=C3C=CC=CC3)c12.

What is the InChIKey of 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is YIAGQWKWVSFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F3N9O3S2/c1-54-19-16-48-39(54)37-50-33-30(27-10-7-11-28(22-27)43(44,45)46)23-59-35(33)41(52-37)58-24-55-20-17-49-40(55)38-51-36(47-18-21-56-2)32-31(25-8-5-4-6-9-25)34(60-42(32)53-38)26-12-14-29(57-3)15-13-26/h4-8,10-12,14-17,19-20,22-23H,9,13,18,21,24H2,1-3H3,(H,47,51,53).

What are the key properties of 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 847.95 g/mol, XLogP of 8.05, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-2,4-dien-1-ylidene-6-(4-methoxycyclohexa-2,4-dien-1-ylidene)-N-(2-methoxyethyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171932481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).