methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate

C32H28N8O2 — CID 68754607

About methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate

methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate (PubChem CID 68754607) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
• PubChem CID: 68754607
• Molecular Formula: C32H28N8O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1cn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6cccc(C)n6)n[nH]5)C4)cc3)nc2n1
• InChI: InChI=1S/C32H28N8O2/c1-20-7-6-10-26(33-20)30-36-29(37-38-30)24-16-39(17-24)15-21-11-13-23(14-12-21)28-25(22-8-4-3-5-9-22)18-40-19-27(31(41)42-2)34-32(40)35-28/h3-14,18-19,24H,15-17H2,1-2H3,(H,36,37,38)
• InChIKey: GBFJUXFRUIRHLW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate?

The IUPAC name of methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate (CID 68754607) is methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate?

The canonical SMILES for methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1cn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6cccc(C)n6)n[nH]5)C4)cc3)nc2n1.

What is the InChIKey of methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate?

The InChIKey is GBFJUXFRUIRHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-20-7-6-10-26(33-20)30-36-29(37-38-30)24-16-39(17-24)15-21-11-13-23(14-12-21)28-25(22-8-4-3-5-9-22)18-40-19-27(31(41)42-2)34-32(40)35-28/h3-14,18-19,24H,15-17H2,1-2H3,(H,36,37,38).

What are the key properties of methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate?

methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 68754607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).