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

C36H47BrN10OS — CID 170247261

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

6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine (PubChem CID 170247261) has the molecular formula C36H47BrN10OS and a molecular weight of 747.81 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine
• PubChem CID: 170247261
• Molecular Formula: C36H47BrN10OS
• Molecular Weight: 747.81 g/mol
• Exact Mass: 746.28
• IUPAC Name: 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine
• SMILES: CCSN(C)c1c(Nc2nc(Nc3cc(CC4CC4)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Br)ccc2nccnc12
• InChI: InChI=1S/C36H47BrN10OS/c1-5-49-45(3)34-29(9-8-28-33(34)39-13-12-38-28)41-35-27(37)23-40-36(43-35)42-30-21-25(20-24-6-7-24)31(22-32(30)48-4)47-14-10-26(11-15-47)46-18-16-44(2)17-19-46/h8-9,12-13,21-24,26H,5-7,10-11,14-20H2,1-4H3,(H2,40,41,42,43)
• InChIKey: VTFYUYITQCQAOU-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 97.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.81
LogP ≤ 5	6.95
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-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine (CID 170247261) is 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine.

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

The canonical SMILES for 6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine is CCSN(C)c1c(Nc2nc(Nc3cc(CC4CC4)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Br)ccc2nccnc12.

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

The InChIKey is VTFYUYITQCQAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47BrN10OS/c1-5-49-45(3)34-29(9-8-28-33(34)39-13-12-38-28)41-35-27(37)23-40-36(43-35)42-30-21-25(20-24-6-7-24)31(22-32(30)48-4)47-14-10-26(11-15-47)46-18-16-44(2)17-19-46/h8-9,12-13,21-24,26H,5-7,10-11,14-20H2,1-4H3,(H2,40,41,42,43).

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

6-N-[5-bromo-2-[5-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine has a molecular weight of 747.81 g/mol, XLogP of 6.95, 12 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-(cyclopropylmethyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-5-N-ethylsulfanyl-5-N-methylquinoxaline-5,6-diamine is sourced from PubChem (CID 170247261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).