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

C33H41F3N10OS — CID 170248807

About 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170248807) has the molecular formula C33H41F3N10OS and a molecular weight of 682.82 g/mol. Its IUPAC name is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170248807
• Molecular Formula: C33H41F3N10OS
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.31
• IUPAC Name: 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Nc2ccc3nccnc3c2N(C)SC)n1
• InChI: InChI=1S/C33H41F3N10OS/c1-21-18-26(28(47-4)19-27(21)46-12-8-22(9-13-46)45-16-14-43(2)15-17-45)41-32-39-20-23(33(34,35)36)31(42-32)40-25-7-6-24-29(38-11-10-37-24)30(25)44(3)48-5/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,39,40,41,42)
• InChIKey: ICERIZZPAOYAGT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	6.17
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]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170248807) is 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)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]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is ICERIZZPAOYAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N10OS/c1-21-18-26(28(47-4)19-27(21)46-12-8-22(9-13-46)45-16-14-43(2)15-17-45)41-32-39-20-23(33(34,35)36)31(42-32)40-25-7-6-24-29(38-11-10-37-24)30(25)44(3)48-5/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,39,40,41,42).

What are the key properties of 6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 682.82 g/mol, XLogP of 6.17, 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]-5-(trifluoromethyl)pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170248807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).