(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one

C23H27N5O3 — CID 118638793

IUPAC(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(c2[nH]nc3nccc(Oc4ccc(O)cc4)c23)C1
InChIInChI=1S/C23H27N5O3/c1-27(2)13-4-6-20(30)28-14-3-5-16(15-28)22-21-19(11-12-24-23(21)26-25-22)31-18-9-7-17(29)8-10-18/h4,6-12,16,29H,3,5,13-15H2,1-2H3,(H,24,25,26)/b6-4+
InChIKeyWLYQIVXHXVKSNB-GQCTYLIASA-N
MW421.50 g/mol
LogP3.28
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 118638793) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one
PubChem CID118638793
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCC(c2[nH]nc3nccc(Oc4ccc(O)cc4)c23)C1
InChIInChI=1S/C23H27N5O3/c1-27(2)13-4-6-20(30)28-14-3-5-16(15-28)22-21-19(11-12-24-23(21)26-25-22)31-18-9-7-17(29)8-10-18/h4,6-12,16,29H,3,5,13-15H2,1-2H3,(H,24,25,26)/b6-4+
InChIKeyWLYQIVXHXVKSNB-GQCTYLIASA-N
XLogP3.28
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 118623239
4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 118624286
(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118623173
2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile
CID 118623285
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 118623726
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
CID 118623270
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 118623610
N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid
CID 161249326
(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 118638678
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 118623267
(E)-1-[(3R)-3-[4-amino-3-[4-(4-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 86290639
(E)-4-(dimethylamino)-1-[3-[2-[(6-methyl-2-pyridinyl)amino]-4-pyridinyl]piperidin-1-yl]but-2-en-1-one
CID 132765628

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one (CID 118638793) is (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCC(c2[nH]nc3nccc(Oc4ccc(O)cc4)c23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is WLYQIVXHXVKSNB-GQCTYLIASA-N. The full InChI is InChI=1S/C23H27N5O3/c1-27(2)13-4-6-20(30)28-14-3-5-16(15-28)22-21-19(11-12-24-23(21)26-25-22)31-18-9-7-17(29)8-10-18/h4,6-12,16,29H,3,5,13-15H2,1-2H3,(H,24,25,26)/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 421.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[4-(4-hydroxyphenoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118638793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).