2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

C26H28F3N7O3 — CID 67431376

About 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid

2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (PubChem CID 67431376) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• PubChem CID: 67431376
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(NC(Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1
• InChI: InChI=1S/C26H28F3N7O3/c1-4-35(5-2)24-31-15-17(14-26(27,28)29)21(33-24)32-19(23(37)38)13-16-8-10-18(11-9-16)36-22-20(7-6-12-30-22)34(3)25(36)39/h6-12,15,19H,4-5,13-14H2,1-3H3,(H,37,38)(H,31,32,33)
• InChIKey: APUFOKAPVOTIGS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The IUPAC name of 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid (CID 67431376) is 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The canonical SMILES for 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is CCN(CC)c1ncc(CC(F)(F)F)c(NC(Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)C(=O)O)n1.

What is the InChIKey of 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

The InChIKey is APUFOKAPVOTIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-4-35(5-2)24-31-15-17(14-26(27,28)29)21(33-24)32-19(23(37)38)13-16-8-10-18(11-9-16)36-22-20(7-6-12-30-22)34(3)25(36)39/h6-12,15,19H,4-5,13-14H2,1-3H3,(H,37,38)(H,31,32,33).

What are the key properties of 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid?

2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid has a molecular weight of 543.55 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 67431376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).