5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine

C35H32N8 — CID 123855538

About 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine

5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine (PubChem CID 123855538) has the molecular formula C35H32N8 and a molecular weight of 564.70 g/mol. Its IUPAC name is 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine
• PubChem CID: 123855538
• Molecular Formula: C35H32N8
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.27
• IUPAC Name: 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
• InChI: InChI=1S/C35H32N8/c1-2-8-26(9-3-1)30-23-38-32(22-29-10-4-6-18-36-29)39-33(30)27-14-12-25(13-15-27)24-43-20-16-28(17-21-43)34-40-35(42-41-34)31-11-5-7-19-37-31/h1-15,18-19,23,28H,16-17,20-22,24H2,(H,40,41,42)
• InChIKey: GGEVCLDYQMJGNQ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine?

The IUPAC name of 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine (CID 123855538) is 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine.

What is the SMILES notation for 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine?

The canonical SMILES for 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine is c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.

What is the InChIKey of 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine?

The InChIKey is GGEVCLDYQMJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N8/c1-2-8-26(9-3-1)30-23-38-32(22-29-10-4-6-18-36-29)39-33(30)27-14-12-25(13-15-27)24-43-20-16-28(17-21-43)34-40-35(42-41-34)31-11-5-7-19-37-31/h1-15,18-19,23,28H,16-17,20-22,24H2,(H,40,41,42).

What are the key properties of 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine?

5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine has a molecular weight of 564.70 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 123855538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).