3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

C42H45N7O6S — CID 86274981

About 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 86274981) has the molecular formula C42H45N7O6S and a molecular weight of 775.93 g/mol. Its IUPAC name is 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 86274981
• Molecular Formula: C42H45N7O6S
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.32
• IUPAC Name: 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C42H45N7O6S/c1-6-28-21-29(40(50)44-15-16-49-17-19-54-20-18-49)23-31(22-28)45-39-27-34(13-14-43-39)55-38-12-11-37(35-9-7-8-10-36(35)38)47-41(51)46-32-24-30(42(2,3)4)25-33(26-32)48-56(5,52)53/h1,7-14,21-27,48H,15-20H2,2-5H3,(H,43,45)(H,44,50)(H2,46,47,51)
• InChIKey: PLKQSFNZQVHCGS-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 163.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (CID 86274981) is 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(NS(C)(=O)=O)cc(C(C)(C)C)c4)c4ccccc34)ccn2)cc(C(=O)NCCN2CCOCC2)c1.

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

The InChIKey is PLKQSFNZQVHCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O6S/c1-6-28-21-29(40(50)44-15-16-49-17-19-54-20-18-49)23-31(22-28)45-39-27-34(13-14-43-39)55-38-12-11-37(35-9-7-8-10-36(35)38)47-41(51)46-32-24-30(42(2,3)4)25-33(26-32)48-56(5,52)53/h1,7-14,21-27,48H,15-20H2,2-5H3,(H,43,45)(H,44,50)(H2,46,47,51).

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

3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 775.93 g/mol, XLogP of 7.13, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[3-tert-butyl-5-(methanesulfonamido)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 86274981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).