2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide

C29H37FN6O2 — CID 135520198

IUPAC2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCNCCN1CCCC(CNC(=O)c2ccc(-c3cc(N(C)c4ccc(C)cc4F)ccc3O)nc2N)C1
InChIInChI=1S/C29H37FN6O2/c1-19-6-10-26(24(30)15-19)35(3)21-7-11-27(37)23(16-21)25-9-8-22(28(31)34-25)29(38)33-17-20-5-4-13-36(18-20)14-12-32-2/h6-11,15-16,20,32,37H,4-5,12-14,17-18H2,1-3H3,(H2,31,34)(H,33,38)
InChIKeyOAVXPIPHBDEXGK-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.91
Rot. Bonds9

About 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide

2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 135520198) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
PubChem CID135520198
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCNCCN1CCCC(CNC(=O)c2ccc(-c3cc(N(C)c4ccc(C)cc4F)ccc3O)nc2N)C1
InChIInChI=1S/C29H37FN6O2/c1-19-6-10-26(24(30)15-19)35(3)21-7-11-27(37)23(16-21)25-9-8-22(28(31)34-25)29(38)33-17-20-5-4-13-36(18-20)14-12-32-2/h6-11,15-16,20,32,37H,4-5,12-14,17-18H2,1-3H3,(H2,31,34)(H,33,38)
InChIKeyOAVXPIPHBDEXGK-UHFFFAOYSA-N
XLogP3.91
TPSA106.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[(1-ethylpiperidin-3-yl)methyl]-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]pyridine-3-carboxamide
CID 135491792
2-amino-N-[3-(dimethylamino)propyl]-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]pyridine-3-carboxamide
CID 135461278
2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]pyridine-3-carboxamide
CID 135487392
tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 135508165
4-fluoro-2-hydroxy-N-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]benzamide
CID 125166360
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
N-[(4-aminocyclohexyl)methyl]-2-hydroxy-5-methylbenzamide
CID 106124287
4-chloro-2-fluoro-N-[2-[(3R)-3-(methoxymethyl)piperidin-1-yl]ethyl]benzamide
CID 124738268
N-[[(3R)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-2-fluoro-4-methylbenzamide
CID 125174216
N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 95230640
N-[(3-aminocyclohexyl)methyl]-2-hydroxy-5-methylbenzamide
CID 106123350
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,4-trimethylbenzamide
CID 45184990

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide (CID 135520198) is 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide is CNCCN1CCCC(CNC(=O)c2ccc(-c3cc(N(C)c4ccc(C)cc4F)ccc3O)nc2N)C1.
What is the InChIKey of 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is OAVXPIPHBDEXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-19-6-10-26(24(30)15-19)35(3)21-7-11-27(37)23(16-21)25-9-8-22(28(31)34-25)29(38)33-17-20-5-4-13-36(18-20)14-12-32-2/h6-11,15-16,20,32,37H,4-5,12-14,17-18H2,1-3H3,(H2,31,34)(H,33,38).
What are the key properties of 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide?
2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-N-[[1-[2-(methylamino)ethyl]piperidin-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 135520198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).