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

C44H53N7O6 — CID 163793452

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

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide (PubChem CID 163793452) has the molecular formula C44H53N7O6 and a molecular weight of 775.95 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide
• PubChem CID: 163793452
• Molecular Formula: C44H53N7O6
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.41
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide
• SMILES: CNc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCCN5CCOCC5)c(OC)c4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C44H53N7O6/c1-44(2,3)29-25-36(45-4)41(55-6)37(26-29)50-43(53)49-35-15-16-38(33-12-8-7-11-32(33)35)57-31-17-19-46-40(28-31)48-30-13-14-34(39(27-30)54-5)42(52)47-18-9-10-20-51-21-23-56-24-22-51/h7-8,11-17,19,25-28,45H,9-10,18,20-24H2,1-6H3,(H,46,48)(H,47,52)(H2,49,50,53)
• InChIKey: MYUDGEARPWQVBS-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 147.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide (CID 163793452) is 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide.

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

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide is CNc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCCN5CCOCC5)c(OC)c4)c3)c3ccccc23)c1OC.

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

The InChIKey is MYUDGEARPWQVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N7O6/c1-44(2,3)29-25-36(45-4)41(55-6)37(26-29)50-43(53)49-35-15-16-38(33-12-8-7-11-32(33)35)57-31-17-19-46-40(28-31)48-30-13-14-34(39(27-30)54-5)42(52)47-18-9-10-20-51-21-23-56-24-22-51/h7-8,11-17,19,25-28,45H,9-10,18,20-24H2,1-6H3,(H,46,48)(H,47,52)(H2,49,50,53).

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

4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide has a molecular weight of 775.95 g/mol, XLogP of 8.61, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-(4-morpholin-4-ylbutyl)benzamide is sourced from PubChem (CID 163793452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).