5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine

C35H48N10OS — CID 170248567

About 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine

5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170248567) has the molecular formula C35H48N10OS and a molecular weight of 656.91 g/mol. Its IUPAC name is 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170248567
• Molecular Formula: C35H48N10OS
• Molecular Weight: 656.91 g/mol
• Exact Mass: 656.37
• IUPAC Name: 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: CCc1cnc(Nc2cc(C)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(CC)SC
• InChI: InChI=1S/C35H48N10OS/c1-7-25-23-38-35(41-34(25)39-28-10-9-27-32(37-14-13-36-27)33(28)45(8-2)47-6)40-29-21-24(3)30(22-31(29)46-5)44-15-11-26(12-16-44)43-19-17-42(4)18-20-43/h9-10,13-14,21-23,26H,7-8,11-12,15-20H2,1-6H3,(H2,38,39,40,41)
• InChIKey: OBLNEABIWWFIQF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170248567) is 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine.

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

The canonical SMILES for 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine is CCc1cnc(Nc2cc(C)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc2nccnc2c1N(CC)SC.

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

The InChIKey is OBLNEABIWWFIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N10OS/c1-7-25-23-38-35(41-34(25)39-28-10-9-27-32(37-14-13-36-27)33(28)45(8-2)47-6)40-29-21-24(3)30(22-31(29)46-5)44-15-11-26(12-16-44)43-19-17-42(4)18-20-43/h9-10,13-14,21-23,26H,7-8,11-12,15-20H2,1-6H3,(H2,38,39,40,41).

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

5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 656.91 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-ethyl-6-N-[5-ethyl-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).