5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine

C23H27N11 — CID 118364780

About 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine

5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine (PubChem CID 118364780) has the molecular formula C23H27N11 and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine.

Molecular Properties

• Compound Name: 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine
• PubChem CID: 118364780
• Molecular Formula: C23H27N11
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.25
• IUPAC Name: 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine
• SMILES: Cn1cc(-c2cnc3nnn(CC4CCCN(c5ncc(C6=CCNCC6)cn5)C4)c3n2)cn1
• InChI: InChI=1S/C23H27N11/c1-32-15-19(11-28-32)20-12-25-21-22(29-20)34(31-30-21)14-16-3-2-8-33(13-16)23-26-9-18(10-27-23)17-4-6-24-7-5-17/h4,9-12,15-16,24H,2-3,5-8,13-14H2,1H3
• InChIKey: SOEAKOBVUBAIBY-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 115.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine?

The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine (CID 118364780) is 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine.

What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine?

The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine is Cn1cc(-c2cnc3nnn(CC4CCCN(c5ncc(C6=CCNCC6)cn5)C4)c3n2)cn1.

What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine?

The InChIKey is SOEAKOBVUBAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N11/c1-32-15-19(11-28-32)20-12-25-21-22(29-20)34(31-30-21)14-16-3-2-8-33(13-16)23-26-9-18(10-27-23)17-4-6-24-7-5-17/h4,9-12,15-16,24H,2-3,5-8,13-14H2,1H3.

What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine?

5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine has a molecular weight of 457.55 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methylpyrazol-4-yl)-3-[[1-[5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 118364780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).