N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

C34H39F3N8O2 — CID 46873322

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873322) has the molecular formula C34H39F3N8O2 and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46873322
• Molecular Formula: C34H39F3N8O2
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.31
• IUPAC Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CC6CCN(C)CC6)CC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C34H39F3N8O2/c1-22-4-5-24(33(46)40-25-6-8-29(47-3)26(19-25)34(35,36)37)18-28(22)41-32-31-27(38-21-39-32)7-9-30(42-31)45-16-14-44(15-17-45)20-23-10-12-43(2)13-11-23/h4-9,18-19,21,23H,10-17,20H2,1-3H3,(H,40,46)(H,38,39,41)
• InChIKey: ATOBZEHOHXWPDP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873322) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CC6CCN(C)CC6)CC5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is ATOBZEHOHXWPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O2/c1-22-4-5-24(33(46)40-25-6-8-29(47-3)26(19-25)34(35,36)37)18-28(22)41-32-31-27(38-21-39-32)7-9-30(42-31)45-16-14-44(15-17-45)20-23-10-12-43(2)13-11-23/h4-9,18-19,21,23H,10-17,20H2,1-3H3,(H,40,46)(H,38,39,41).

What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 648.73 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).