2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide

C36H38N6O5S — CID 144866950

About 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide

2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide (PubChem CID 144866950) has the molecular formula C36H38N6O5S and a molecular weight of 666.80 g/mol. Its IUPAC name is 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
• PubChem CID: 144866950
• Molecular Formula: C36H38N6O5S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.26
• IUPAC Name: 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)cc(SN)c1
• InChI: InChI=1S/C36H38N6O5S/c1-36(2,3)22-14-21(15-32(37)43)34(46-5)30(16-22)42-35(44)41-29-10-11-31(28-9-7-6-8-27(28)29)47-24-12-13-39-33(20-24)40-23-17-25(45-4)19-26(18-23)48-38/h6-14,16-20H,15,38H2,1-5H3,(H2,37,43)(H,39,40)(H2,41,42,44)
• InChIKey: BCRWCOKVOBPTBU-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 162.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The IUPAC name of 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide (CID 144866950) is 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide.

What is the SMILES notation for 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The canonical SMILES for 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CC(N)=O)c4OC)c4ccccc34)ccn2)cc(SN)c1.

What is the InChIKey of 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?

The InChIKey is BCRWCOKVOBPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O5S/c1-36(2,3)22-14-21(15-32(37)43)34(46-5)30(16-22)42-35(44)41-29-10-11-31(28-9-7-6-8-27(28)29)47-24-12-13-39-33(20-24)40-23-17-25(45-4)19-26(18-23)48-38/h6-14,16-20H,15,38H2,1-5H3,(H2,37,43)(H,39,40)(H2,41,42,44).

What are the key properties of 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide?

2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide has a molecular weight of 666.80 g/mol, XLogP of 7.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[2-(3-aminosulfanyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-5-tert-butyl-2-methoxyphenyl]acetamide is sourced from PubChem (CID 144866950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).