N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide

C31H36N10O4 — CID 176509707

About N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509707) has the molecular formula C31H36N10O4 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176509707
• Molecular Formula: C31H36N10O4
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.29
• IUPAC Name: N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccncc3)nc2n1CC(=O)NC12CC(CC)(C1)C2
• InChI: InChI=1S/C31H36N10O4/c1-4-21-25(38-10-12-39(13-11-38)29(45)24-26(43)19(3)33-18-34-24)27(44)23-28(37-41(36-23)20-6-8-32-9-7-20)40(21)14-22(42)35-31-15-30(5-2,16-31)17-31/h6-9,18,43H,4-5,10-17H2,1-3H3,(H,35,42)
• InChIKey: YAWBECJWUJLMMY-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 164.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509707) is N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nn(-c3ccncc3)nc2n1CC(=O)NC12CC(CC)(C1)C2.

What is the InChIKey of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is YAWBECJWUJLMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O4/c1-4-21-25(38-10-12-39(13-11-38)29(45)24-26(43)19(3)33-18-34-24)27(44)23-28(37-41(36-23)20-6-8-32-9-7-20)40(21)14-22(42)35-31-15-30(5-2,16-31)17-31/h6-9,18,43H,4-5,10-17H2,1-3H3,(H,35,42).

What are the key properties of N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide?

N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 612.70 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-2-pyridin-4-yltriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).