2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

C45H51ClF6N12O5S — CID 158990222

About 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (PubChem CID 158990222) has the molecular formula C45H51ClF6N12O5S and a molecular weight of 1021.49 g/mol. Its IUPAC name is 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• PubChem CID: 158990222
• Molecular Formula: C45H51ClF6N12O5S
• Molecular Weight: 1021.49 g/mol
• Exact Mass: 1020.34
• IUPAC Name: 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• SMILES: CS(=O)(=O)OCC(F)(F)F.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CC(N)C1.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CC(NCC(F)(F)F)C1.Cl
• InChI: InChI=1S/C22H23F3N6O.C20H22N6O.C3H5F3O3S.ClH/c1-11-20(29-13-7-12(8-13)27-10-22(23,24)25)31-19-14(3-2-4-17(19)28-11)18-9-15-16(30-18)5-6-26-21(15)32;1-10-19(24-12-7-11(21)8-12)26-18-13(3-2-4-16(18)23-10)17-9-14-15(25-17)5-6-22-20(14)27;1-10(7,8)9-2-3(4,5)6;/h2-4,9,12-13,27,30H,5-8,10H2,1H3,(H,26,32)(H,29,31);2-4,9,11-12,25H,5-8,21H2,1H3,(H,22,27)(H,24,26);2H2,1H3;1H
• InChIKey: CTMSNIRNOMWYKB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 246.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.49
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The IUPAC name of 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (CID 158990222) is 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

What is the SMILES notation for 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The canonical SMILES for 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is CS(=O)(=O)OCC(F)(F)F.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CC(N)C1.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC1CC(NCC(F)(F)F)C1.Cl.

What is the InChIKey of 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The InChIKey is CTMSNIRNOMWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C20H22N6O.C3H5F3O3S.ClH/c1-11-20(29-13-7-12(8-13)27-10-22(23,24)25)31-19-14(3-2-4-17(19)28-11)18-9-15-16(30-18)5-6-26-21(15)32;1-10-19(24-12-7-11(21)8-12)26-18-13(3-2-4-16(18)23-10)17-9-14-15(25-17)5-6-22-20(14)27;1-10(7,8)9-2-3(4,5)6;/h2-4,9,12-13,27,30H,5-8,10H2,1H3,(H,26,32)(H,29,31);2-4,9,11-12,25H,5-8,21H2,1H3,(H,22,27)(H,24,26);2H2,1H3;1H.

What are the key properties of 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride has a molecular weight of 1021.49 g/mol, XLogP of 6.38, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-aminocyclobutyl)amino]-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-methyl-3-[[3-(2,2,2-trifluoroethylamino)cyclobutyl]amino]quinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 158990222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).