4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide

C43H51N7O6S — CID 145054558

About 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 145054558) has the molecular formula C43H51N7O6S and a molecular weight of 793.99 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 145054558
• Molecular Formula: C43H51N7O6S
• Molecular Weight: 793.99 g/mol
• Exact Mass: 793.36
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C43H51N7O6S/c1-43(2,3)28-24-35(40(54-5)36(25-28)49-57-6)48-42(52)47-34-14-15-37(32-11-8-7-10-31(32)34)56-30-16-18-44-39(27-30)46-29-12-13-33(38(26-29)53-4)41(51)45-17-9-19-50-20-22-55-23-21-50/h7-8,10-16,18,24-27,49H,9,17,19-23H2,1-6H3,(H,44,46)(H,45,51)(H2,47,48,52)
• InChIKey: QYKFWJNAGHLOLX-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 147.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.99
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 145054558) is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NSC)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCCN1CCOCC1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is QYKFWJNAGHLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N7O6S/c1-43(2,3)28-24-35(40(54-5)36(25-28)49-57-6)48-42(52)47-34-14-15-37(32-11-8-7-10-31(32)34)56-30-16-18-44-39(27-30)46-29-12-13-33(38(26-29)53-4)41(51)45-17-9-19-50-20-22-55-23-21-50/h7-8,10-16,18,24-27,49H,9,17,19-23H2,1-6H3,(H,44,46)(H,45,51)(H2,47,48,52).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 793.99 g/mol, XLogP of 8.87, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 145054558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).