N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C34H34F3N7O3 — CID 68804892

About N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68804892) has the molecular formula C34H34F3N7O3 and a molecular weight of 645.69 g/mol. Its IUPAC name is N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68804892
• Molecular Formula: C34H34F3N7O3
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.27
• IUPAC Name: N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN(CC)CCOc1ccc(Nc2ncc3c(C)n(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)c(=O)nc3n2)cc1
• InChI: InChI=1S/C34H34F3N7O3/c1-5-43(6-2)16-17-47-27-14-12-25(13-15-27)40-32-38-20-28-22(4)44(33(46)42-30(28)41-32)29-19-26(11-10-21(29)3)39-31(45)23-8-7-9-24(18-23)34(35,36)37/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,39,45)(H,40,41,42,46)
• InChIKey: RVVRKUXBPKWXRB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 68804892) is N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCOc1ccc(Nc2ncc3c(C)n(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc4C)c(=O)nc3n2)cc1.

What is the InChIKey of N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RVVRKUXBPKWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O3/c1-5-43(6-2)16-17-47-27-14-12-25(13-15-27)40-32-38-20-28-22(4)44(33(46)42-30(28)41-32)29-19-26(11-10-21(29)3)39-31(45)23-8-7-9-24(18-23)34(35,36)37/h7-15,18-20H,5-6,16-17H2,1-4H3,(H,39,45)(H,40,41,42,46).

What are the key properties of N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.69 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-[2-(diethylamino)ethoxy]anilino]-4-methyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68804892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).