N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C35H42N10O5 — CID 176804035

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176804035) has the molecular formula C35H42N10O5 and a molecular weight of 682.79 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176804035
• Molecular Formula: C35H42N10O5
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.33
• IUPAC Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C(C)(C)C2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
• InChI: InChI=1S/C35H42N10O5/c1-6-23-28(42-11-12-44(33(3,4)18-42)32(49)27-29(47)20(2)37-19-38-27)30(48)26-31(41-45(40-26)22-9-10-36-25(13-22)50-5)43(23)14-24(46)39-35-15-34(16-35,17-35)21-7-8-21/h9-10,13,19,21,47H,6-8,11-12,14-18H2,1-5H3,(H,39,46)
• InChIKey: AEVKOMXRDLVGBJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 173.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176804035) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

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

The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)C(C)(C)C2)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.

What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is AEVKOMXRDLVGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N10O5/c1-6-23-28(42-11-12-44(33(3,4)18-42)32(49)27-29(47)20(2)37-19-38-27)30(48)26-31(41-45(40-26)22-9-10-36-25(13-22)50-5)43(23)14-24(46)39-35-15-34(16-35,17-35)21-7-8-21/h9-10,13,19,21,47H,6-8,11-12,14-18H2,1-5H3,(H,39,46).

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

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 682.79 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3,3-dimethylpiperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176804035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).