(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

C20H22N6O2 — CID 108840880

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H22N6O2/c1-28-18-5-3-16(4-6-18)14-24-19(27)17(13-21)15-25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,15H,9-12,14H2,1H3,(H,24,27)/b17-15-
InChIKeyFWKQUHGCHYVQTN-ICFOKQHNSA-N
MW378.44 g/mol
LogP1.33
Rot. Bonds6

About (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108840880) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108840880
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H22N6O2/c1-28-18-5-3-16(4-6-18)14-24-19(27)17(13-21)15-25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,15H,9-12,14H2,1H3,(H,24,27)/b17-15-
InChIKeyFWKQUHGCHYVQTN-ICFOKQHNSA-N
XLogP1.33
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
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)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108840661
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 98369519

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108840880) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is FWKQUHGCHYVQTN-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-28-18-5-3-16(4-6-18)14-24-19(27)17(13-21)15-25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,15H,9-12,14H2,1H3,(H,24,27)/b17-15-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 378.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108840880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).