3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine

C33H40ClN7O2S — CID 166555902

About 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine

3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine (PubChem CID 166555902) has the molecular formula C33H40ClN7O2S and a molecular weight of 634.25 g/mol. Its IUPAC name is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine
• PubChem CID: 166555902
• Molecular Formula: C33H40ClN7O2S
• Molecular Weight: 634.25 g/mol
• Exact Mass: 633.27
• IUPAC Name: 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine
• SMILES: CC1CN(Cc2cnn(CCCN)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C
• InChI: InChI=1S/C21H17ClN2O2S.C12H23N5/c1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26;1-11-8-16(6-4-14-11)9-12-7-15-17(10-12)5-2-3-13/h3-7,16-17H,8-9H2,1-2H3;7,10-11,14H,2-6,8-9,13H2,1H3
• InChIKey: ZVXYZHJZUHVIAV-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.25
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?

The IUPAC name of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine (CID 166555902) is 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?

The canonical SMILES for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine is CC1CN(Cc2cnn(CCCN)c2)CCN1.Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1C.

What is the InChIKey of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?

The InChIKey is ZVXYZHJZUHVIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S.C12H23N5/c1-10-5-12(22)6-15(11(10)2)14-3-4-23-18-7-13(27-19(14)18)9-24-20(25)16-8-17(16)21(24)26;1-11-8-16(6-4-14-11)9-12-7-15-17(10-12)5-2-3-13/h3-7,16-17H,8-9H2,1-2H3;7,10-11,14H,2-6,8-9,13H2,1H3.

What are the key properties of 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine?

3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine has a molecular weight of 634.25 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(5-chloro-2,3-dimethylphenyl)thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione;3-[4-[(3-methylpiperazin-1-yl)methyl]pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 166555902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).