2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide

C26H31N7O2 — CID 176524190

IUPAC2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide
SMILES[H]/N=C/C(=C/C=N/C(=C)c1cnn(C)c1)C(=O)Nc1cc(C(=C=O)NCCN2CCCC2)ccc1C
InChIInChI=1S/C26H31N7O2/c1-19-6-7-21(25(18-34)29-10-13-33-11-4-5-12-33)14-24(19)31-26(35)22(15-27)8-9-28-20(2)23-16-30-32(3)17-23/h6-9,14-17,27,29H,2,4-5,10-13H2,1,3H3,(H,31,35)/b22-8?,27-15+,28-9+
InChIKeyPJBTVSRASUIVFL-AZNAUNAJSA-N
MW473.58 g/mol
LogP2.84
Rot. Bonds11

About 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide

2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide (PubChem CID 176524190) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide.

Molecular Properties

Compound Name2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide
PubChem CID176524190
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide
SMILES[H]/N=C/C(=C/C=N/C(=C)c1cnn(C)c1)C(=O)Nc1cc(C(=C=O)NCCN2CCCC2)ccc1C
InChIInChI=1S/C26H31N7O2/c1-19-6-7-21(25(18-34)29-10-13-33-11-4-5-12-33)14-24(19)31-26(35)22(15-27)8-9-28-20(2)23-16-30-32(3)17-23/h6-9,14-17,27,29H,2,4-5,10-13H2,1,3H3,(H,31,35)/b22-8?,27-15+,28-9+
InChIKeyPJBTVSRASUIVFL-AZNAUNAJSA-N
XLogP2.84
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 170634753
3-benzamido-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
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N-[2-fluoro-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]-6-methyl-5-[(E)-2-(1-methylpyrazol-4-yl)but-1-enyl]pyridine-3-carboxamide
CID 170634682
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
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CID 63212242
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
N-[5-[1-[2-(2-cyclopropylidenepiperidin-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 176524165
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CID 71838084
2-N-(2,5-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-dicarboxamide
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4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide?
The IUPAC name of 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide (CID 176524190) is 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide.
What is the SMILES notation for 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide?
The canonical SMILES for 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide is [H]/N=C/C(=C/C=N/C(=C)c1cnn(C)c1)C(=O)Nc1cc(C(=C=O)NCCN2CCCC2)ccc1C.
What is the InChIKey of 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide?
The InChIKey is PJBTVSRASUIVFL-AZNAUNAJSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-19-6-7-21(25(18-34)29-10-13-33-11-4-5-12-33)14-24(19)31-26(35)22(15-27)8-9-28-20(2)23-16-30-32(3)17-23/h6-9,14-17,27,29H,2,4-5,10-13H2,1,3H3,(H,31,35)/b22-8?,27-15+,28-9+.
What are the key properties of 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide?
2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide has a molecular weight of 473.58 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-N-[2-methyl-5-[2-oxo-1-(2-pyrrolidin-1-ylethylamino)ethenyl]phenyl]-4-[1-(1-methylpyrazol-4-yl)ethenylimino]but-2-enamide is sourced from PubChem (CID 176524190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).