1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C45H54N6O6S — CID 158913381

About 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 158913381) has the molecular formula C45H54N6O6S and a molecular weight of 807.03 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 158913381
• Molecular Formula: C45H54N6O6S
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.38
• IUPAC Name: 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)CCCCN1CCN(C)CC1
• InChI: InChI=1S/C45H54N6O6S/c1-45(2,3)32-27-34(29-35(28-32)49-58(6,54)55)47-44(53)48-40-16-17-42(38-12-8-7-11-37(38)40)57-36-18-19-46-33(30-36)25-31-14-15-39(43(26-31)56-5)41(52)13-9-10-20-51-23-21-50(4)22-24-51/h7-8,11-12,14-19,26-30,49H,9-10,13,20-25H2,1-6H3,(H2,47,48,53)
• InChIKey: JGXVJCIWJXRKCQ-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 158913381) is 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)ccc1C(=O)CCCCN1CCN(C)CC1.

What is the InChIKey of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is JGXVJCIWJXRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N6O6S/c1-45(2,3)32-27-34(29-35(28-32)49-58(6,54)55)47-44(53)48-40-16-17-42(38-12-8-7-11-37(38)40)57-36-18-19-46-33(30-36)25-31-14-15-39(43(26-31)56-5)41(52)13-9-10-20-51-23-21-50(4)22-24-51/h7-8,11-12,14-19,26-30,49H,9-10,13,20-25H2,1-6H3,(H2,47,48,53).

What are the key properties of 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 807.03 g/mol, XLogP of 8.54, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(methanesulfonamido)phenyl]-3-[4-[[2-[[3-methoxy-4-[5-(4-methylpiperazin-1-yl)pentanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 158913381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).