6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride

C28H29ClN6O3S — CID 168844383

About 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride

6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride (PubChem CID 168844383) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride
• PubChem CID: 168844383
• Molecular Formula: C28H29ClN6O3S
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.17
• IUPAC Name: 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride
• SMILES: Cc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCNC[C@H]1C.Cl
• InChI: InChI=1S/C28H28N6O3S.ClH/c1-14-9-16(11-29)32-23(20(14)25(35)33-8-7-30-12-15(33)2)18-5-6-31-19-10-17(38-24(18)19)13-34-26(36)21-22(27(34)37)28(21,3)4;/h5-6,9-10,15,21-22,30H,7-8,12-13H2,1-4H3;1H/t15-,21?,22?;/m1./s1
• InChIKey: VFSMSEKFXCSLTA-FHSDEFQBSA-N
• XLogP: 3.54
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride?

The IUPAC name of 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride (CID 168844383) is 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride.

What is the SMILES notation for 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride?

The canonical SMILES for 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride is Cc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1CCNC[C@H]1C.Cl.

What is the InChIKey of 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride?

The InChIKey is VFSMSEKFXCSLTA-FHSDEFQBSA-N. The full InChI is InChI=1S/C28H28N6O3S.ClH/c1-14-9-16(11-29)32-23(20(14)25(35)33-8-7-30-12-15(33)2)18-5-6-31-19-10-17(38-24(18)19)13-34-26(36)21-22(27(34)37)28(21,3)4;/h5-6,9-10,15,21-22,30H,7-8,12-13H2,1-4H3;1H/t15-,21?,22?;/m1./s1.

What are the key properties of 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride?

6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 565.10 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 168844383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).