1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione

C26H30ClN5O2S — CID 146445388

About 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione

1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione (PubChem CID 146445388) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione
• PubChem CID: 146445388
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCCC4=O)sc23)c1CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C26H30ClN5O2S/c1-15-7-18(27)8-20(21(15)13-31-11-16(2)28-10-17(31)3)25-26-22(29-14-30-25)9-19(35-26)12-32-23(33)5-4-6-24(32)34/h7-9,14,16-17,28H,4-6,10-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: GDNQFAKZNJKFRC-SJORKVTESA-N
• XLogP: 4.54
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.54
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 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione?

The IUPAC name of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione (CID 146445388) is 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione.

What is the SMILES notation for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione?

The canonical SMILES for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)CCCC4=O)sc23)c1CN1C[C@@H](C)NC[C@@H]1C.

What is the InChIKey of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione?

The InChIKey is GDNQFAKZNJKFRC-SJORKVTESA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-15-7-18(27)8-20(21(15)13-31-11-16(2)28-10-17(31)3)25-26-22(29-14-30-25)9-19(35-26)12-32-23(33)5-4-6-24(32)34/h7-9,14,16-17,28H,4-6,10-13H2,1-3H3/t16-,17+/m1/s1.

What are the key properties of 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione?

1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione has a molecular weight of 512.08 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 146445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).