[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid

C35H37ClN5O6PS — CID 139435152

About [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid

[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid (PubChem CID 139435152) has the molecular formula C35H37ClN5O6PS and a molecular weight of 722.20 g/mol. Its IUPAC name is [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid
• PubChem CID: 139435152
• Molecular Formula: C35H37ClN5O6PS
• Molecular Weight: 722.20 g/mol
• Exact Mass: 721.19
• IUPAC Name: [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(P(C)(=O)O)c(Cl)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)=O
• InChI: InChI=1S/C35H37ClN5O6PS/c1-35(2,3)21-17-28(33(46-4)29(18-21)41-49(6)45)40-34(42)39-27-12-13-30(25-10-8-7-9-24(25)27)47-23-15-16-37-32(20-23)38-22-11-14-31(26(36)19-22)48(5,43)44/h7-20,41H,1-6H3,(H,37,38)(H,43,44)(H2,39,40,42)
• InChIKey: YOQODRXRRTYKCJ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 150.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.20
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid?

The IUPAC name of [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid (CID 139435152) is [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid.

What is the SMILES notation for [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid?

The canonical SMILES for [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(P(C)(=O)O)c(Cl)c4)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)=O.

What is the InChIKey of [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid?

The InChIKey is YOQODRXRRTYKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN5O6PS/c1-35(2,3)21-17-28(33(46-4)29(18-21)41-49(6)45)40-34(42)39-27-12-13-30(25-10-8-7-9-24(25)27)47-23-15-16-37-32(20-23)38-22-11-14-31(26(36)19-22)48(5,43)44/h7-20,41H,1-6H3,(H,37,38)(H,43,44)(H2,39,40,42).

What are the key properties of [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid?

[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid has a molecular weight of 722.20 g/mol, XLogP of 8.61, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid is sourced from PubChem (CID 139435152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).