N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid

C31H32F3N5O6 — CID 44532184

About N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44532184) has the molecular formula C31H32F3N5O6 and a molecular weight of 627.62 g/mol. Its IUPAC name is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44532184
• Molecular Formula: C31H32F3N5O6
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.23
• IUPAC Name: N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(O)cc5)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N5O4.C2HF3O2/c1-37-25-15-23-24(16-26(25)38-2)32-29(33-27(23)30)34-13-11-18(12-14-34)17-31-28(36)21-5-3-19(4-6-21)20-7-9-22(35)10-8-20;3-2(4,5)1(6)7/h3-10,15-16,18,35H,11-14,17H2,1-2H3,(H,31,36)(H2,30,32,33);(H,6,7)
• InChIKey: YBXRRTTXBAUQDE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 160.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid (CID 44532184) is N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid is COc1cc2nc(N3CCC(CNC(=O)c4ccc(-c5ccc(O)cc5)cc4)CC3)nc(N)c2cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is YBXRRTTXBAUQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C2HF3O2/c1-37-25-15-23-24(16-26(25)38-2)32-29(33-27(23)30)34-13-11-18(12-14-34)17-31-28(36)21-5-3-19(4-6-21)20-7-9-22(35)10-8-20;3-2(4,5)1(6)7/h3-10,15-16,18,35H,11-14,17H2,1-2H3,(H,31,36)(H2,30,32,33);(H,6,7).

What are the key properties of N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid?

N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.62 g/mol, XLogP of 4.88, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-4-(4-hydroxyphenyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44532184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).