(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

C25H33N5O — CID 56517827

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)NCc2ccccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C25H33N5O/c1-5-10-30-19(2)15-22(20(30)3)16-23(17-26)25(31)27-18-21-8-6-7-9-24(21)29-13-11-28(4)12-14-29/h6-9,15-16H,5,10-14,18H2,1-4H3,(H,27,31)/b23-16-
InChIKeyYFTMCZXXPOYOSF-KQWNVCNZSA-N
MW419.57 g/mol
LogP3.49
Rot. Bonds7

About (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 56517827) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID56517827
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)NCc2ccccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C25H33N5O/c1-5-10-30-19(2)15-22(20(30)3)16-23(17-26)25(31)27-18-21-8-6-7-9-24(21)29-13-11-28(4)12-14-29/h6-9,15-16H,5,10-14,18H2,1-4H3,(H,27,31)/b23-16-
InChIKeyYFTMCZXXPOYOSF-KQWNVCNZSA-N
XLogP3.49
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide
CID 55961268
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 111486338
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111448054
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 56517827) is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)NCc2ccccc2N2CCN(C)CC2)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is YFTMCZXXPOYOSF-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H33N5O/c1-5-10-30-19(2)15-22(20(30)3)16-23(17-26)25(31)27-18-21-8-6-7-9-24(21)29-13-11-28(4)12-14-29/h6-9,15-16H,5,10-14,18H2,1-4H3,(H,27,31)/b23-16-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 56517827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).