(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

C20H21N7O2 — CID 108818827

IUPAC(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H21N7O2/c1-15(28)24-17-3-5-18(6-4-17)25-19(29)16(13-21)14-26-9-11-27(12-10-26)20-22-7-2-8-23-20/h2-8,14H,9-12H2,1H3,(H,24,28)(H,25,29)/b16-14-
InChIKeyYDUDRTXXCMYKCK-PEZBUJJGSA-N
MW391.44 g/mol
LogP1.60
Rot. Bonds5

About (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108818827) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108818827
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H21N7O2/c1-15(28)24-17-3-5-18(6-4-17)25-19(29)16(13-21)14-26-9-11-27(12-10-26)20-22-7-2-8-23-20/h2-8,14H,9-12H2,1H3,(H,24,28)(H,25,29)/b16-14-
InChIKeyYDUDRTXXCMYKCK-PEZBUJJGSA-N
XLogP1.60
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841993
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108840880
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108818827) is (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is YDUDRTXXCMYKCK-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-15(28)24-17-3-5-18(6-4-17)25-19(29)16(13-21)14-26-9-11-27(12-10-26)20-22-7-2-8-23-20/h2-8,14H,9-12H2,1H3,(H,24,28)(H,25,29)/b16-14-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 391.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108818827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).