3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C24H24ClN5O2S — CID 146445160

About 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445160) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 146445160
• Molecular Formula: C24H24ClN5O2S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.13
• IUPAC Name: 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CC1CNCCN1Cc1ccc(Cl)cc1-c1ncnc2cc(CN3C(=O)C4CC4C3=O)sc12
• InChI: InChI=1S/C24H24ClN5O2S/c1-13-9-26-4-5-29(13)10-14-2-3-15(25)6-17(14)21-22-20(27-12-28-21)7-16(33-22)11-30-23(31)18-8-19(18)24(30)32/h2-3,6-7,12-13,18-19,26H,4-5,8-11H2,1H3
• InChIKey: XIXMRCLMRAUVAI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445160) is 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1CNCCN1Cc1ccc(Cl)cc1-c1ncnc2cc(CN3C(=O)C4CC4C3=O)sc12.

What is the InChIKey of 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is XIXMRCLMRAUVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-13-9-26-4-5-29(13)10-14-2-3-15(25)6-17(14)21-22-20(27-12-28-21)7-16(33-22)11-30-23(31)18-8-19(18)24(30)32/h2-3,6-7,12-13,18-19,26H,4-5,8-11H2,1H3.

What are the key properties of 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 482.01 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-2-[(2-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).