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

C32H42N10OS — CID 170247651

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

6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170247651) has the molecular formula C32H42N10OS and a molecular weight of 614.82 g/mol. Its IUPAC name is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170247651
• Molecular Formula: C32H42N10OS
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.33
• IUPAC Name: 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(Nc2ccc3nccnc3c2N(C)SC)n1
• InChI: InChI=1S/C32H42N10OS/c1-22-20-26(28(43-4)21-27(22)42-14-9-23(10-15-42)41-18-16-39(2)17-19-41)37-32-35-11-8-29(38-32)36-25-7-6-24-30(34-13-12-33-24)31(25)40(3)44-5/h6-8,11-13,20-21,23H,9-10,14-19H2,1-5H3,(H2,35,36,37,38)
• InChIKey: AOVORMKELUDJDP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	5.15
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 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170247651) is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

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

The canonical SMILES for 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(Nc2ccc3nccnc3c2N(C)SC)n1.

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

The InChIKey is AOVORMKELUDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N10OS/c1-22-20-26(28(43-4)21-27(22)42-14-9-23(10-15-42)41-18-16-39(2)17-19-41)37-32-35-11-8-29(38-32)36-25-7-6-24-30(34-13-12-33-24)31(25)40(3)44-5/h6-8,11-13,20-21,23H,9-10,14-19H2,1-5H3,(H2,35,36,37,38).

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

6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 614.82 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170247651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).