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

C29H26N8S — CID 25188957

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

2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine (PubChem CID 25188957) has the molecular formula C29H26N8S and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine
• PubChem CID: 25188957
• Molecular Formula: C29H26N8S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine
• SMILES: c1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6ncccn6c5-c5ccsc5)cc4)CC3)n2)nc1
• InChI: InChI=1S/C29H26N8S/c1-2-12-30-24(4-1)28-33-27(34-35-28)22-9-15-36(16-10-22)18-20-5-7-21(8-6-20)25-26(23-11-17-38-19-23)37-14-3-13-31-29(37)32-25/h1-8,11-14,17,19,22H,9-10,15-16,18H2,(H,33,34,35)
• InChIKey: QHMSJCORRRTJRR-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-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine?

The IUPAC name of 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine (CID 25188957) is 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine.

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

The canonical SMILES for 2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine is c1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6ncccn6c5-c5ccsc5)cc4)CC3)n2)nc1.

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

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

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

2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine 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-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-thiophen-3-ylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 25188957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).