3-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

C31H28N8 — CID 68752785

About 3-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

3-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 (PubChem CID 68752785) has the molecular formula C31H28N8 and a molecular weight of 512.62 g/mol. Its IUPAC name is 3-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.

Molecular Properties

• Compound Name: 3-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
• PubChem CID: 68752785
• Molecular Formula: C31H28N8
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.24
• IUPAC Name: 3-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
• SMILES: Cc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6ncc(C)n6cc5-c5ccccc5)cc4)C3)n2)n1
• InChI: InChI=1S/C31H28N8/c1-20-7-6-10-27(33-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-21(2)15-32-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37)
• InChIKey: RYHINOVPVSNHAE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-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?

The IUPAC name of 3-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 (CID 68752785) is 3-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.

What is the SMILES notation for 3-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?

The canonical SMILES for 3-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 is Cc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6ncc(C)n6cc5-c5ccccc5)cc4)C3)n2)n1.

What is the InChIKey of 3-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?

The InChIKey is RYHINOVPVSNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8/c1-20-7-6-10-27(33-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-21(2)15-32-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37).

What are the key properties of 3-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?

3-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 has a molecular weight of 512.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-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 is sourced from PubChem (CID 68752785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).