6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C30H36N10OS — CID 170248364

About 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170248364) has the molecular formula C30H36N10OS and a molecular weight of 584.75 g/mol. Its IUPAC name is 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170248364
• Molecular Formula: C30H36N10OS
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.28
• IUPAC Name: 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CCc1cc(Nc2nc(Nc3ccc4nccnc4c3N(C)SC)c3cc[nH]c3n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C30H36N10OS/c1-6-19-17-23(25(41-4)18-24(19)40-15-13-38(2)14-16-40)35-30-36-28-20(9-10-33-28)29(37-30)34-22-8-7-21-26(32-12-11-31-21)27(22)39(3)42-5/h7-12,17-18H,6,13-16H2,1-5H3,(H3,33,34,35,36,37)
• InChIKey: WZSPGKQEOZKHLW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170248364) is 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CCc1cc(Nc2nc(Nc3ccc4nccnc4c3N(C)SC)c3cc[nH]c3n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is WZSPGKQEOZKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10OS/c1-6-19-17-23(25(41-4)18-24(19)40-15-13-38(2)14-16-40)35-30-36-28-20(9-10-33-28)29(37-30)34-22-8-7-21-26(32-12-11-31-21)27(22)39(3)42-5/h7-12,17-18H,6,13-16H2,1-5H3,(H3,33,34,35,36,37).

What are the key properties of 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 584.75 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).