4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C25H36F3N7O3 — CID 163211081

About 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 163211081) has the molecular formula C25H36F3N7O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• PubChem CID: 163211081
• Molecular Formula: C25H36F3N7O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.28
• IUPAC Name: 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• SMILES: CN(C)C(O)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(C(F)(F)F)cn1)C(=O)O
• InChI: InChI=1S/C25H36F3N7O3/c1-34(2)21(36)16-35(12-4-3-7-19-9-8-17-6-5-11-29-22(17)32-19)13-10-20(23(37)38)33-24-30-14-18(15-31-24)25(26,27)28/h8-9,14-15,20-21,36H,3-7,10-13,16H2,1-2H3,(H,29,32)(H,37,38)(H,30,31,33)
• InChIKey: ITLPPZOYANKCTN-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 126.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The IUPAC name of 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 163211081) is 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The canonical SMILES for 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is CN(C)C(O)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(C(F)(F)F)cn1)C(=O)O.

What is the InChIKey of 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The InChIKey is ITLPPZOYANKCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N7O3/c1-34(2)21(36)16-35(12-4-3-7-19-9-8-17-6-5-11-29-22(17)32-19)13-10-20(23(37)38)33-24-30-14-18(15-31-24)25(26,27)28/h8-9,14-15,20-21,36H,3-7,10-13,16H2,1-2H3,(H,29,32)(H,37,38)(H,30,31,33).

What are the key properties of 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 539.60 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(dimethylamino)-2-hydroxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 163211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).