N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C33H38F3N9O2 — CID 46181821

About N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46181821) has the molecular formula C33H38F3N9O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46181821
• Molecular Formula: C33H38F3N9O2
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.31
• IUPAC Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCN(CC6CCCN(C)C6)CC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H38F3N9O2/c1-21-6-7-23(31(46)40-24-8-9-28(47-3)25(16-24)33(34,35)36)15-26(21)41-30-29-27(38-20-39-30)17-37-32(42-29)45-13-11-44(12-14-45)19-22-5-4-10-43(2)18-22/h6-9,15-17,20,22H,4-5,10-14,18-19H2,1-3H3,(H,40,46)(H,38,39,41)
• InChIKey: ZOZVPIRGEIVLGJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 46181821) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-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-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCN(CC6CCCN(C)C6)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-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is ZOZVPIRGEIVLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O2/c1-21-6-7-23(31(46)40-24-8-9-28(47-3)25(16-24)33(34,35)36)15-26(21)41-30-29-27(38-20-39-30)17-37-32(42-29)45-13-11-44(12-14-45)19-22-5-4-10-43(2)18-22/h6-9,15-17,20,22H,4-5,10-14,18-19H2,1-3H3,(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-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 649.72 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-3-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46181821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).