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

C31H34F3N9O2 — CID 46181822

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

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46181822) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46181822
• Molecular Formula: C31H34F3N9O2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.28
• IUPAC Name: N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(NC5CC(N6CCN(C)CC6)C5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C31H34F3N9O2/c1-18-4-5-19(29(44)38-20-6-7-26(45-3)23(15-20)31(32,33)34)12-24(18)40-28-27-25(36-17-37-28)16-35-30(41-27)39-21-13-22(14-21)43-10-8-42(2)9-11-43/h4-7,12,15-17,21-22H,8-11,13-14H2,1-3H3,(H,38,44)(H,35,39,41)(H,36,37,40)
• InChIKey: GQBIMUYICOJHRI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 120.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 46181822) is N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]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-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(NC5CC(N6CCN(C)CC6)C5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is GQBIMUYICOJHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-18-4-5-19(29(44)38-20-6-7-26(45-3)23(15-20)31(32,33)34)12-24(18)40-28-27-25(36-17-37-28)16-35-30(41-27)39-21-13-22(14-21)43-10-8-42(2)9-11-43/h4-7,12,15-17,21-22H,8-11,13-14H2,1-3H3,(H,38,44)(H,35,39,41)(H,36,37,40).

What are the key properties of N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 621.67 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 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-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46181822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).