(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

C22H20N6O2 — CID 108843074

IUPAC(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C22H20N6O2/c23-14-16(15-27-10-12-28(13-11-27)22-24-8-3-9-25-22)21(30)26-19-6-1-5-18-17(19)4-2-7-20(18)29/h1-9,15,29H,10-13H2,(H,26,30)/b16-15-
InChIKeyMHVYQHLDFTXDBY-NXVVXOECSA-N
MW400.44 g/mol
LogP2.50
Rot. Bonds4

About (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108843074) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108843074
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C22H20N6O2/c23-14-16(15-27-10-12-28(13-11-27)22-24-8-3-9-25-22)21(30)26-19-6-1-5-18-17(19)4-2-7-20(18)29/h1-9,15,29H,10-13H2,(H,26,30)/b16-15-
InChIKeyMHVYQHLDFTXDBY-NXVVXOECSA-N
XLogP2.50
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.50
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-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843125
(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-piperazin-1-ylprop-2-enamide
CID 108842816
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843039
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108843166
(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841993
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108857980
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108842954
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855253
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108843074) is (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is N#C/C(=C/N1CCN(c2ncccn2)CC1)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is MHVYQHLDFTXDBY-NXVVXOECSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-14-16(15-27-10-12-28(13-11-27)22-24-8-3-9-25-22)21(30)26-19-6-1-5-18-17(19)4-2-7-20(18)29/h1-9,15,29H,10-13H2,(H,26,30)/b16-15-.
What are the key properties of (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 400.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108843074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).