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

C35H45BrN10OS — CID 170249177

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

6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine (PubChem CID 170249177) has the molecular formula C35H45BrN10OS and a molecular weight of 733.79 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine
• PubChem CID: 170249177
• Molecular Formula: C35H45BrN10OS
• Molecular Weight: 733.79 g/mol
• Exact Mass: 732.27
• IUPAC Name: 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC3CC3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H45BrN10OS/c1-5-23-20-29(31(47-4)21-30(23)46-14-10-24(11-15-46)45-18-16-43(2)17-19-45)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)44(3)48-25-6-7-25/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42)
• InChIKey: YLQJSGVTUFAQOR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.79
LogP ≤ 5	6.70
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-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine (CID 170249177) is 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine.

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

The canonical SMILES for 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC3CC3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is YLQJSGVTUFAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN10OS/c1-5-23-20-29(31(47-4)21-30(23)46-14-10-24(11-15-46)45-18-16-43(2)17-19-45)41-35-39-22-26(36)34(42-35)40-28-9-8-27-32(38-13-12-37-27)33(28)44(3)48-25-6-7-25/h8-9,12-13,20-22,24-25H,5-7,10-11,14-19H2,1-4H3,(H2,39,40,41,42).

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

6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine has a molecular weight of 733.79 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-cyclopropylsulfanyl-5-N-methylquinoxaline-5,6-diamine is sourced from PubChem (CID 170249177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).