tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate

C29H32N8O2S — CID 117094785

About tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 117094785) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 117094785
• Molecular Formula: C29H32N8O2S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.24
• IUPAC Name: tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)OC(C)(C)C)CC6)cc5c4)n3c2)cn1
• InChI: InChI=1S/C29H32N8O2S/c1-29(2,3)39-28(38)36-11-9-22(10-12-36)32-23-13-20-14-24(6-7-25(20)30-16-23)40-27-34-33-26-8-5-19(18-37(26)27)21-15-31-35(4)17-21/h5-8,13-18,22,32H,9-12H2,1-4H3
• InChIKey: DQTYINCRAOWERK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate (CID 117094785) is tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6CCN(C(=O)OC(C)(C)C)CC6)cc5c4)n3c2)cn1.

What is the InChIKey of tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is DQTYINCRAOWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-29(2,3)39-28(38)36-11-9-22(10-12-36)32-23-13-20-14-24(6-7-25(20)30-16-23)40-27-34-33-26-8-5-19(18-37(26)27)21-15-31-35(4)17-21/h5-8,13-18,22,32H,9-12H2,1-4H3.

What are the key properties of tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 556.70 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 117094785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).