N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C27H32F3N5O3 — CID 44526765

About N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44526765) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44526765
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cnc(NCc3ccccc3)nc2)cc1CNC1CCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31N5O.C2HF3O2/c1-30-12-10-23(11-13-30)26-16-21-14-20(8-9-24(21)31-2)22-17-28-25(29-18-22)27-15-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,14,17-18,23,26H,10-13,15-16H2,1-2H3,(H,27,28,29);(H,6,7)
• InChIKey: HNBPGNNVJVBRBK-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44526765) is N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(NCc3ccccc3)nc2)cc1CNC1CCN(C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is HNBPGNNVJVBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O.C2HF3O2/c1-30-12-10-23(11-13-30)26-16-21-14-20(8-9-24(21)31-2)22-17-28-25(29-18-22)27-15-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,14,17-18,23,26H,10-13,15-16H2,1-2H3,(H,27,28,29);(H,6,7).

What are the key properties of N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[4-methoxy-3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).