methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H25N9O2 — CID 59420992

About methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate

methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59420992) has the molecular formula C27H25N9O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 59420992
• Molecular Formula: C27H25N9O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(CC#N)(n2cc(-c3cnc4ncc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1
• InChI: InChI=1S/C27H25N9O2/c1-38-26(37)34-11-7-27(6-9-28,8-12-34)35-18-21(15-32-35)24-17-31-25-30-16-22(36(25)33-24)14-19-4-5-23-20(13-19)3-2-10-29-23/h2-5,10,13,15-18H,6-8,11-12,14H2,1H3
• InChIKey: IFSFQERWAOCZCQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 127.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 59420992) is methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(CC#N)(n2cc(-c3cnc4ncc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1.

What is the InChIKey of methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is IFSFQERWAOCZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O2/c1-38-26(37)34-11-7-27(6-9-28,8-12-34)35-18-21(15-32-35)24-17-31-25-30-16-22(36(25)33-24)14-19-4-5-23-20(13-19)3-2-10-29-23/h2-5,10,13,15-18H,6-8,11-12,14H2,1H3.

What are the key properties of methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate?

methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(cyanomethyl)-4-[4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59420992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).