6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C22H17F3N10 — CID 145179592

About 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 145179592) has the molecular formula C22H17F3N10 and a molecular weight of 478.44 g/mol. Its IUPAC name is 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 145179592
• Molecular Formula: C22H17F3N10
• Molecular Weight: 478.44 g/mol
• Exact Mass: 478.16
• IUPAC Name: 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: FC(F)(F)c1cc(Nc2nc(Nc3ccn4ccnc4c3)cc(N3CC3)n2)cc(-n2cncn2)c1
• InChI: InChI=1S/C22H17F3N10/c23-22(24,25)14-7-16(9-17(8-14)35-13-26-12-28-35)30-21-31-18(11-20(32-21)34-5-6-34)29-15-1-3-33-4-2-27-19(33)10-15/h1-4,7-13H,5-6H2,(H2,29,30,31,32)
• InChIKey: NAYIHRHUWFBTQX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 145179592) is 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cc(Nc2nc(Nc3ccn4ccnc4c3)cc(N3CC3)n2)cc(-n2cncn2)c1.

What is the InChIKey of 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is NAYIHRHUWFBTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N10/c23-22(24,25)14-7-16(9-17(8-14)35-13-26-12-28-35)30-21-31-18(11-20(32-21)34-5-6-34)29-15-1-3-33-4-2-27-19(33)10-15/h1-4,7-13H,5-6H2,(H2,29,30,31,32).

What are the key properties of 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 478.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aziridin-1-yl)-4-N-imidazo[1,2-a]pyridin-7-yl-2-N-[3-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 145179592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).