6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid

C35H36N6O7S — CID 141485466

IUPAC6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ncc1C(=O)O
InChIInChI=1S/C35H36N6O7S/c1-35(2,3)20-15-26(32(47-5)27(16-20)41-49(6)45)39-34(44)38-25-11-12-28(23-10-8-7-9-22(23)25)48-21-13-14-36-30(17-21)40-31-18-29(46-4)24(19-37-31)33(42)43/h7-19,41H,1-6H3,(H,42,43)(H,36,37,40)(H2,38,39,44)
InChIKeyUTLGMXKBMOILAA-UHFFFAOYSA-N
MW684.78 g/mol
LogP7.53
Rot. Bonds11

About 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid

6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid (PubChem CID 141485466) has the molecular formula C35H36N6O7S and a molecular weight of 684.78 g/mol. Its IUPAC name is 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
PubChem CID141485466
Molecular FormulaC35H36N6O7S
Molecular Weight684.78 g/mol
Exact Mass684.24
IUPAC Name6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ncc1C(=O)O
InChIInChI=1S/C35H36N6O7S/c1-35(2,3)20-15-26(32(47-5)27(16-20)41-49(6)45)39-34(44)38-25-11-12-28(23-10-8-7-9-22(23)25)48-21-13-14-36-30(17-21)40-31-18-29(46-4)24(19-37-31)33(42)43/h7-19,41H,1-6H3,(H,42,43)(H,36,37,40)(H2,38,39,44)
InChIKeyUTLGMXKBMOILAA-UHFFFAOYSA-N
XLogP7.53
TPSA173.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 57.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-chlorophenyl]-methylphosphinic acid
CID 139435152
1-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-3-[4-[[2-[4-[ethoxy(ethyl)phosphoryl]-3-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 141485591
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 141485536
(2S)-5-[4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethyl]piperazin-1-yl]-2-(dimethylamino)-5-oxopentanoic acid
CID 141485606
1-(5-tert-butyl-2,3-dimethoxyphenyl)-3-[4-[(2-methoxy-4-pyridinyl)oxy]naphthalen-1-yl]urea
CID 10278706
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(3-methoxy-5-methylanilino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 145380097
4-[2-[[4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]ethylamino]-4-oxobutanoic acid
CID 121255402
[5-tert-butyl-3-[[4-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamic acid
CID 23505901
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 145054555
4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[3-(1-methylpiperidin-4-yl)propyl]benzamide
CID 121266102
[4-[[4-[4-[[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxyphenyl]-methylphosphinic acid
CID 121255263
4-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-2-methoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 141485595

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid (CID 141485466) is 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)=O)c4OC)c4ccccc34)ccn2)ncc1C(=O)O.
What is the InChIKey of 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid?
The InChIKey is UTLGMXKBMOILAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O7S/c1-35(2,3)20-15-26(32(47-5)27(16-20)41-49(6)45)39-34(44)38-25-11-12-28(23-10-8-7-9-22(23)25)48-21-13-14-36-30(17-21)40-31-18-29(46-4)24(19-37-31)33(42)43/h7-19,41H,1-6H3,(H,42,43)(H,36,37,40)(H2,38,39,44).
What are the key properties of 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid?
6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid has a molecular weight of 684.78 g/mol, XLogP of 7.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[4-[[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-4-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 141485466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).