dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium

C29H30F3N6O+ — CID 24916922

About dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium

dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium (PubChem CID 24916922) has the molecular formula C29H30F3N6O+ and a molecular weight of 535.59 g/mol. Its IUPAC name is dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
• PubChem CID: 24916922
• Molecular Formula: C29H30F3N6O+
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.24
• IUPAC Name: dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
• SMILES: Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
• InChI: InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)/p+1
• InChIKey: OHHGYJBFPVJURR-UHFFFAOYSA-O
• XLogP: 4.94
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium?

The IUPAC name of dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium (CID 24916922) is dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium?

The canonical SMILES for dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium is Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.

What is the InChIKey of dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium?

The InChIKey is OHHGYJBFPVJURR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)/p+1.

What are the key properties of dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium?

dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium has a molecular weight of 535.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium is sourced from PubChem (CID 24916922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).