7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine

C31H27FN8 — CID 46869900

About 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine

7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine (PubChem CID 46869900) has the molecular formula C31H27FN8 and a molecular weight of 530.61 g/mol. Its IUPAC name is 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine
• PubChem CID: 46869900
• Molecular Formula: C31H27FN8
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.23
• IUPAC Name: 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine
• SMILES: Fc1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5ncn6ccnc6c5-c5ccccc5)cc4)CC3)n2)nc1
• InChI: InChI=1S/C31H27FN8/c32-25-10-11-26(34-18-25)30-36-29(37-38-30)24-12-15-39(16-13-24)19-21-6-8-23(9-7-21)28-27(22-4-2-1-3-5-22)31-33-14-17-40(31)20-35-28/h1-11,14,17-18,20,24H,12-13,15-16,19H2,(H,36,37,38)
• InChIKey: XMERLHHBDOVYPU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine?

The IUPAC name of 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine (CID 46869900) is 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine.

What is the SMILES notation for 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine?

The canonical SMILES for 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine is Fc1ccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5ncn6ccnc6c5-c5ccccc5)cc4)CC3)n2)nc1.

What is the InChIKey of 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine?

The InChIKey is XMERLHHBDOVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8/c32-25-10-11-26(34-18-25)30-36-29(37-38-30)24-12-15-39(16-13-24)19-21-6-8-23(9-7-21)28-27(22-4-2-1-3-5-22)31-33-14-17-40(31)20-35-28/h1-11,14,17-18,20,24H,12-13,15-16,19H2,(H,36,37,38).

What are the key properties of 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine?

7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine has a molecular weight of 530.61 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[3-(5-fluoro-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-8-phenylimidazo[1,2-c]pyrimidine is sourced from PubChem (CID 46869900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).