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

C32H31N9 — CID 91819633

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

5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 91819633) has the molecular formula C32H31N9 and a molecular weight of 541.66 g/mol. Its IUPAC name is 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 91819633
• Molecular Formula: C32H31N9
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.27
• IUPAC Name: 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6nc(C(C)C)nn6cc5-c5ccccc5)cc4)C3)n2)n1
• InChI: InChI=1S/C32H31N9/c1-20(2)29-36-32-34-28(26(19-41(32)39-29)23-9-5-4-6-10-23)24-14-12-22(13-15-24)16-40-17-25(18-40)30-35-31(38-37-30)27-11-7-8-21(3)33-27/h4-15,19-20,25H,16-18H2,1-3H3,(H,35,37,38)
• InChIKey: BNYDYQBGZMQWOX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 91819633) is 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine.

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

The canonical SMILES for 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6nc(C(C)C)nn6cc5-c5ccccc5)cc4)C3)n2)n1.

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

The InChIKey is BNYDYQBGZMQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9/c1-20(2)29-36-32-34-28(26(19-41(32)39-29)23-9-5-4-6-10-23)24-14-12-22(13-15-24)16-40-17-25(18-40)30-35-31(38-37-30)27-11-7-8-21(3)33-27/h4-15,19-20,25H,16-18H2,1-3H3,(H,35,37,38).

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

5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 541.66 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91819633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).