(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide

C25H31N7O — CID 142584141

IUPAC(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1ncc2ccc(/C(C=C)=N/C(=C\C)NC3CCN(C)CC3)cc2n1
InChIInChI=1S/C25H31N7O/c1-5-17(15-26)24(33)31-25-27-16-19-9-8-18(14-22(19)30-25)21(6-2)29-23(7-3)28-20-10-12-32(4)13-11-20/h5-9,14-16,20,26,28H,2,10-13H2,1,3-4H3,(H,27,30,31,33)/b17-5+,23-7-,26-15+,29-21+
InChIKeyYHMFHPIBEIFZRJ-DOWZRDDGSA-N
MW445.57 g/mol
LogP3.68
Rot. Bonds8

About (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide

(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide (PubChem CID 142584141) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide
PubChem CID142584141
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1ncc2ccc(/C(C=C)=N/C(=C\C)NC3CCN(C)CC3)cc2n1
InChIInChI=1S/C25H31N7O/c1-5-17(15-26)24(33)31-25-27-16-19-9-8-18(14-22(19)30-25)21(6-2)29-23(7-3)28-20-10-12-32(4)13-11-20/h5-9,14-16,20,26,28H,2,10-13H2,1,3-4H3,(H,27,30,31,33)/b17-5+,23-7-,26-15+,29-21+
InChIKeyYHMFHPIBEIFZRJ-DOWZRDDGSA-N
XLogP3.68
TPSA106.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide with MolForge

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Related Compounds

4-[[7-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]amino]-N-propan-2-ylbenzamide
CID 67101940
4-ethenyl-2-(1-methylpiperidin-4-yl)sulfanylpyridine;prop-1-en-2-yl N-methyl-2-(methylamino)quinazoline-7-carboximidothioate
CID 142583588
N-[7-(5-cyano-3-pyridinyl)quinazolin-2-yl]-1-methylpiperidine-4-carboxamide
CID 138587041
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
2-[methyl-(1-methylpiperidin-4-yl)amino]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide
CID 138589294
5-ethenyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 155919871
2-[[(1R)-1-cyclopropylethyl]amino]quinazoline-7-carboxamide
CID 144524423
N-(1-methylpiperidin-4-yl)-1H-indazole-6-carboxamide
CID 62905083
4-carbamothioyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373646
2-(4-methylpiperazin-1-yl)-N-(7-pyridin-2-ylquinazolin-2-yl)pyridine-4-carboxamide
CID 138587517
2-(cyclohexylamino)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)quinazoline-7-carboxamide
CID 143569798
1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
CID 145392686

Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide?
The IUPAC name of (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide (CID 142584141) is (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide.
What is the SMILES notation for (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide?
The canonical SMILES for (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide is [H]/N=C/C(=C\C)C(=O)Nc1ncc2ccc(/C(C=C)=N/C(=C\C)NC3CCN(C)CC3)cc2n1.
What is the InChIKey of (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide?
The InChIKey is YHMFHPIBEIFZRJ-DOWZRDDGSA-N. The full InChI is InChI=1S/C25H31N7O/c1-5-17(15-26)24(33)31-25-27-16-19-9-8-18(14-22(19)30-25)21(6-2)29-23(7-3)28-20-10-12-32(4)13-11-20/h5-9,14-16,20,26,28H,2,10-13H2,1,3-4H3,(H,27,30,31,33)/b17-5+,23-7-,26-15+,29-21+.
What are the key properties of (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide?
(E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide has a molecular weight of 445.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-[(E)-C-ethenyl-N-[(Z)-1-[(1-methylpiperidin-4-yl)amino]prop-1-enyl]carbonimidoyl]quinazolin-2-yl]-2-methanimidoylbut-2-enamide is sourced from PubChem (CID 142584141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).