3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C33H30F3N7O2 — CID 166658116

About 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 166658116) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 166658116
• Molecular Formula: C33H30F3N7O2
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.24
• IUPAC Name: 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Nc2ncc3cc(-c4cc(NC(=O)c5cc(N6CCC(O)CC6)cc(C(F)(F)F)c5)ccc4C)ncc3n2)cn1
• InChI: InChI=1S/C33H30F3N7O2/c1-19-3-5-24(40-31(45)21-11-23(33(34,35)36)14-26(12-21)43-9-7-27(44)8-10-43)15-28(19)29-13-22-16-39-32(42-30(22)18-38-29)41-25-6-4-20(2)37-17-25/h3-6,11-18,27,44H,7-10H2,1-2H3,(H,40,45)(H,39,41,42)
• InChIKey: OBZFLAGVKNPABG-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 166658116) is 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(Nc2ncc3cc(-c4cc(NC(=O)c5cc(N6CCC(O)CC6)cc(C(F)(F)F)c5)ccc4C)ncc3n2)cn1.

What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is OBZFLAGVKNPABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-19-3-5-24(40-31(45)21-11-23(33(34,35)36)14-26(12-21)43-9-7-27(44)8-10-43)15-28(19)29-13-22-16-39-32(42-30(22)18-38-29)41-25-6-4-20(2)37-17-25/h3-6,11-18,27,44H,7-10H2,1-2H3,(H,40,45)(H,39,41,42).

What are the key properties of 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 613.64 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxypiperidin-1-yl)-N-[4-methyl-3-[2-[(6-methyl-3-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166658116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).