(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide

C24H28N6O2 — CID 56602767

IUPAC(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide
SMILESCC(=O)N1CCN(CCN(C(=O)/C=C(\C)c2[nH]nc3ncccc23)c2ccccc2)CC1
InChIInChI=1S/C24H28N6O2/c1-18(23-21-9-6-10-25-24(21)27-26-23)17-22(32)30(20-7-4-3-5-8-20)16-13-28-11-14-29(15-12-28)19(2)31/h3-10,17H,11-16H2,1-2H3,(H,25,26,27)/b18-17+
InChIKeyQCYVABYONBFILK-ISLYRVAYSA-N
MW432.53 g/mol
LogP2.56
Rot. Bonds6

About (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide

(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide (PubChem CID 56602767) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide
PubChem CID56602767
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide
SMILESCC(=O)N1CCN(CCN(C(=O)/C=C(\C)c2[nH]nc3ncccc23)c2ccccc2)CC1
InChIInChI=1S/C24H28N6O2/c1-18(23-21-9-6-10-25-24(21)27-26-23)17-22(32)30(20-7-4-3-5-8-20)16-13-28-11-14-29(15-12-28)19(2)31/h3-10,17H,11-16H2,1-2H3,(H,25,26,27)/b18-17+
InChIKeyQCYVABYONBFILK-ISLYRVAYSA-N
XLogP2.56
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[(E)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl azetidine-1-carboxylate
CID 25253393
2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate
CID 161462488
1-[(3R)-4-methyl-3-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)azetidine-1-carbonyl]piperazin-1-yl]ethanone
CID 124973264
(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
CID 25254330
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-phenylacetamide
CID 113123354
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2H-pyrazolo[3,4-b]pyridin-3-yl)methanone
CID 167808185
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136
2-(4-acetylpiperazin-1-yl)-N-quinolin-5-ylacetamide
CID 17428284
2-(2,3-difluorophenyl)-1-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethanone
CID 59832206
methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 142235373
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-quinolin-8-ylacetamide
CID 113178652
1-acetyl-N-(3-chlorophenyl)-N-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide (CID 56602767) is (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide is CC(=O)N1CCN(CCN(C(=O)/C=C(\C)c2[nH]nc3ncccc23)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide?
The InChIKey is QCYVABYONBFILK-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-18(23-21-9-6-10-25-24(21)27-26-23)17-22(32)30(20-7-4-3-5-8-20)16-13-28-11-14-29(15-12-28)19(2)31/h3-10,17H,11-16H2,1-2H3,(H,25,26,27)/b18-17+.
What are the key properties of (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide?
(E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide has a molecular weight of 432.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-N-phenyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)but-2-enamide is sourced from PubChem (CID 56602767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).