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

C20H22N6O — CID 108857980

IUPAC(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)c(C)c1
InChIInChI=1S/C20H22N6O/c1-15-4-5-18(16(2)12-15)24-19(27)17(13-21)14-25-8-10-26(11-9-25)20-22-6-3-7-23-20/h3-7,12,14H,8-11H2,1-2H3,(H,24,27)/b17-14-
InChIKeyRCFKLZRXQQFNRZ-VKAVYKQESA-N
MW362.44 g/mol
LogP2.26
Rot. Bonds4

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

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (PubChem CID 108857980) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
PubChem CID108857980
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)c(C)c1
InChIInChI=1S/C20H22N6O/c1-15-4-5-18(16(2)12-15)24-19(27)17(13-21)14-25-8-10-26(11-9-25)20-22-6-3-7-23-20/h3-7,12,14H,8-11H2,1-2H3,(H,24,27)/b17-14-
InChIKeyRCFKLZRXQQFNRZ-VKAVYKQESA-N
XLogP2.26
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821538
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108818827
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-methylpiperidin-1-yl)prop-2-enamide
CID 108857754
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108821589
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108843074
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841993
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-piperidin-1-ylprop-2-enamide
CID 108860071
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860014

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide (CID 108857980) is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\N2CCN(c3ncccn3)CC2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
The InChIKey is RCFKLZRXQQFNRZ-VKAVYKQESA-N. The full InChI is InChI=1S/C20H22N6O/c1-15-4-5-18(16(2)12-15)24-19(27)17(13-21)14-25-8-10-26(11-9-25)20-22-6-3-7-23-20/h3-7,12,14H,8-11H2,1-2H3,(H,24,27)/b17-14-.
What are the key properties of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide has a molecular weight of 362.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108857980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).