[2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate

C31H36F3N5O3 — CID 23440894

About [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate

[2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate (PubChem CID 23440894) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate
• PubChem CID: 23440894
• Molecular Formula: C31H36F3N5O3
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.28
• IUPAC Name: [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate
• SMILES: CN(C)c1nccc(N2CCc3cc(OC(=O)C(F)(F)F)ccc3C2Cc2ccc(OCCC3CCCCN3)cc2)n1
• InChI: InChI=1S/C31H36F3N5O3/c1-38(2)30-36-16-12-28(37-30)39-17-13-22-20-25(42-29(40)31(32,33)34)10-11-26(22)27(39)19-21-6-8-24(9-7-21)41-18-14-23-5-3-4-15-35-23/h6-12,16,20,23,27,35H,3-5,13-15,17-19H2,1-2H3
• InChIKey: PAQNXRBAOBGXBS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate (CID 23440894) is [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate is CN(C)c1nccc(N2CCc3cc(OC(=O)C(F)(F)F)ccc3C2Cc2ccc(OCCC3CCCCN3)cc2)n1.

What is the InChIKey of [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate?

The InChIKey is PAQNXRBAOBGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-38(2)30-36-16-12-28(37-30)39-17-13-22-20-25(42-29(40)31(32,33)34)10-11-26(22)27(39)19-21-6-8-24(9-7-21)41-18-14-23-5-3-4-15-35-23/h6-12,16,20,23,27,35H,3-5,13-15,17-19H2,1-2H3.

What are the key properties of [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate?

[2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate has a molecular weight of 583.66 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(dimethylamino)pyrimidin-4-yl]-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 23440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).