methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C34H27ClF3N7O4S — CID 155463707

About methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 155463707) has the molecular formula C34H27ClF3N7O4S and a molecular weight of 722.15 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 155463707
• Molecular Formula: C34H27ClF3N7O4S
• Molecular Weight: 722.15 g/mol
• Exact Mass: 721.15
• IUPAC Name: methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N5CCN(CCOC(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12
• InChI: InChI=1S/C34H27ClF3N7O4S/c1-20-42-27-18-41-31(44-12-10-43(11-13-44)14-15-49-34(36,37)38)25(17-39)28(27)32(46)45(20)9-3-4-21-5-6-22(35)16-24(21)23-7-8-40-29-26(33(47)48-2)19-50-30(23)29/h5-8,16,18-19H,9-15H2,1-2H3
• InChIKey: MJIAWFSNHKRHGQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 126.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.15
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 155463707) is methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N5CCN(CCOC(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12.

What is the InChIKey of methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is MJIAWFSNHKRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N7O4S/c1-20-42-27-18-41-31(44-12-10-43(11-13-44)14-15-49-34(36,37)38)25(17-39)28(27)32(46)45(20)9-3-4-21-5-6-22(35)16-24(21)23-7-8-40-29-26(33(47)48-2)19-50-30(23)29/h5-8,16,18-19H,9-15H2,1-2H3.

What are the key properties of methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 722.15 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-chloro-2-[3-[5-cyano-2-methyl-4-oxo-6-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 155463707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).