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

C26H31ClN6O2S — CID 146445343

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

3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione (PubChem CID 146445343) has the molecular formula C26H31ClN6O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione
• PubChem CID: 146445343
• Molecular Formula: C26H31ClN6O2S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.19
• IUPAC Name: 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione
• SMILES: CCN1CC(=O)N(Cc2cc3ncnc(-c4cc(Cl)cc(C)c4CN4C[C@@H](C)NC[C@@H]4C)c3s2)C1=O
• InChI: InChI=1S/C26H31ClN6O2S/c1-5-31-13-23(34)33(26(31)35)11-19-8-22-25(36-19)24(30-14-29-22)20-7-18(27)6-15(2)21(20)12-32-10-16(3)28-9-17(32)4/h6-8,14,16-17,28H,5,9-13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: YFOGSXAAERIWDP-SJORKVTESA-N
• XLogP: 4.29
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione (CID 146445343) is 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione.

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

The canonical SMILES for 3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione is CCN1CC(=O)N(Cc2cc3ncnc(-c4cc(Cl)cc(C)c4CN4C[C@@H](C)NC[C@@H]4C)c3s2)C1=O.

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

The InChIKey is YFOGSXAAERIWDP-SJORKVTESA-N. The full InChI is InChI=1S/C26H31ClN6O2S/c1-5-31-13-23(34)33(26(31)35)11-19-8-22-25(36-19)24(30-14-29-22)20-7-18(27)6-15(2)21(20)12-32-10-16(3)28-9-17(32)4/h6-8,14,16-17,28H,5,9-13H2,1-4H3/t16-,17+/m1/s1.

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

3-[[4-[5-chloro-2-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione has a molecular weight of 527.09 g/mol, XLogP of 4.29, 6 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-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 146445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).