5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide

C26H31BrFN5OS — CID 174064208

About 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide

5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide (PubChem CID 174064208) has the molecular formula C26H31BrFN5OS and a molecular weight of 560.54 g/mol. Its IUPAC name is 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide.

Molecular Properties

• Compound Name: 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide
• PubChem CID: 174064208
• Molecular Formula: C26H31BrFN5OS
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.14
• IUPAC Name: 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide
• SMILES: CSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H](CN)C[C@@H]2C)c1C#CCCC(=O)N(C)C
• InChI: InChI=1S/C26H31BrFN5OS/c1-15-12-17(14-30)23(15)31-24-18(9-5-6-10-20(34)33(2)3)26(35-4)32-25-19(24)13-16(8-7-11-29)21(27)22(25)28/h13,15,17,23H,6-8,10,12,14,30H2,1-4H3,(H,31,32)/t15-,17+,23+/m0/s1
• InChIKey: JIMKWYJGJQZDOU-XSSDXNQZSA-N
• XLogP: 4.93
• TPSA: 95.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide?

The IUPAC name of 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide (CID 174064208) is 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide.

What is the SMILES notation for 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide?

The canonical SMILES for 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide is CSc1nc2c(F)c(Br)c(CCC#N)cc2c(N[C@H]2[C@@H](CN)C[C@@H]2C)c1C#CCCC(=O)N(C)C.

What is the InChIKey of 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide?

The InChIKey is JIMKWYJGJQZDOU-XSSDXNQZSA-N. The full InChI is InChI=1S/C26H31BrFN5OS/c1-15-12-17(14-30)23(15)31-24-18(9-5-6-10-20(34)33(2)3)26(35-4)32-25-19(24)13-16(8-7-11-29)21(27)22(25)28/h13,15,17,23H,6-8,10,12,14,30H2,1-4H3,(H,31,32)/t15-,17+,23+/m0/s1.

What are the key properties of 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide?

5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide has a molecular weight of 560.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]amino]-7-bromo-6-(2-cyanoethyl)-8-fluoro-2-methylsulfanylquinolin-3-yl]-N,N-dimethylpent-4-ynamide is sourced from PubChem (CID 174064208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).