2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole

C29H26N8S — CID 25189467

About 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole

2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 25189467) has the molecular formula C29H26N8S and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
• PubChem CID: 25189467
• Molecular Formula: C29H26N8S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole
• SMILES: c1ccc(-c2cn3nccc3nc2-c2ccc(CN3CCC(c4nc(-c5nccs5)n[nH]4)CC3)cc2)cc1
• InChI: InChI=1S/C29H26N8S/c1-2-4-21(5-3-1)24-19-37-25(10-13-31-37)32-26(24)22-8-6-20(7-9-22)18-36-15-11-23(12-16-36)27-33-28(35-34-27)29-30-14-17-38-29/h1-10,13-14,17,19,23H,11-12,15-16,18H2,(H,33,34,35)
• InChIKey: KOOCJDFXNSBFPO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?

The IUPAC name of 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole (CID 25189467) is 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole is c1ccc(-c2cn3nccc3nc2-c2ccc(CN3CCC(c4nc(-c5nccs5)n[nH]4)CC3)cc2)cc1.

What is the InChIKey of 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?

The InChIKey is KOOCJDFXNSBFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8S/c1-2-4-21(5-3-1)24-19-37-25(10-13-31-37)32-26(24)22-8-6-20(7-9-22)18-36-15-11-23(12-16-36)27-33-28(35-34-27)29-30-14-17-38-29/h1-10,13-14,17,19,23H,11-12,15-16,18H2,(H,33,34,35).

What are the key properties of 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole?

2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 518.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 25189467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).