6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid

C27H25N3O2 — CID 155133729

IUPAC6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(Nc2ccc(Nc3cccc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C27H25N3O2/c1-18(2)23-6-3-4-7-24(23)19-10-12-20(13-11-19)28-21-14-16-22(17-15-21)29-26-9-5-8-25(30-26)27(31)32/h3-18,28H,1-2H3,(H,29,30)(H,31,32)
InChIKeySKTBOOKENBVFIA-UHFFFAOYSA-N
MW423.52 g/mol
LogP7.06
Rot. Bonds7

About 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid

6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid (PubChem CID 155133729) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid
PubChem CID155133729
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(Nc2ccc(Nc3cccc(C(=O)O)n3)cc2)cc1
InChIInChI=1S/C27H25N3O2/c1-18(2)23-6-3-4-7-24(23)19-10-12-20(13-11-19)28-21-14-16-22(17-15-21)29-26-9-5-8-25(30-26)27(31)32/h3-18,28H,1-2H3,(H,29,30)(H,31,32)
InChIKeySKTBOOKENBVFIA-UHFFFAOYSA-N
XLogP7.06
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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6-(2-propan-2-yloxyanilino)pyridine-2-carboxylic acid
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6-(but-3-yn-2-ylamino)pyridine-2-carboxylic acid
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6-(pentan-3-ylamino)pyridine-2-carboxylic acid
CID 62253565
6-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]pyridine-2-carboxylic acid
CID 55053417
6-(3-methylpentan-2-ylamino)pyridine-2-carboxylic acid
CID 62240571
6-(4-chloro-3-fluoroanilino)pyridine-2-carboxylic acid
CID 62240911
5-propan-2-ylquinoline-2-carboxylic acid
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6-(2,6-dichloroanilino)pyridine-2-carboxylic acid
CID 65499397

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid (CID 155133729) is 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid is CC(C)c1ccccc1-c1ccc(Nc2ccc(Nc3cccc(C(=O)O)n3)cc2)cc1.
What is the InChIKey of 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid?
The InChIKey is SKTBOOKENBVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18(2)23-6-3-4-7-24(23)19-10-12-20(13-11-19)28-21-14-16-22(17-15-21)29-26-9-5-8-25(30-26)27(31)32/h3-18,28H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid?
6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-propan-2-ylphenyl)anilino]anilino]pyridine-2-carboxylic acid is sourced from PubChem (CID 155133729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).