6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide

C25H22N6O3 — CID 142361945

IUPAC6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide
SMILES[H]/N=C/C=C(\N)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(NC(=O)C=C)c3)cc2)n1
InChIInChI=1S/C25H22N6O3/c1-2-23(32)28-19-6-3-5-16(15-19)24(33)29-17-9-11-18(12-10-17)30-25(34)22-8-4-7-21(31-22)20(27)13-14-26/h2-15,26H,1,27H2,(H,28,32)(H,29,33)(H,30,34)/b20-13-,26-14+
InChIKeyLRLNXYZBWFXKSR-VAYXRYNXSA-N
MW454.49 g/mol
LogP3.66
Rot. Bonds8

About 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide

6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 142361945) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide
PubChem CID142361945
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide
SMILES[H]/N=C/C=C(\N)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(NC(=O)C=C)c3)cc2)n1
InChIInChI=1S/C25H22N6O3/c1-2-23(32)28-19-6-3-5-16(15-19)24(33)29-17-9-11-18(12-10-17)30-25(34)22-8-4-7-21(31-22)20(27)13-14-26/h2-15,26H,1,27H2,(H,28,32)(H,29,33)(H,30,34)/b20-13-,26-14+
InChIKeyLRLNXYZBWFXKSR-VAYXRYNXSA-N
XLogP3.66
TPSA150.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 134557684
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
CID 131704491
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
N-(4-acetamido-3-methylphenyl)-3-(prop-2-enoylamino)benzamide
CID 176973912
N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide
CID 177054919
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
6-N-(3-acetylphenyl)-2-N-(4-chlorophenyl)pyridine-2,6-dicarboxamide
CID 109100856
N-[4-[[(3Z,5E,7Z)-7-amino-9-imino-6-methyl-2-methylidenenona-3,5,7-trienoyl]amino]phenyl]-3-(methylamino)benzamide;prop-2-enal
CID 177054918
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
2-N,6-N-bis(4-ethenylphenyl)pyridine-2,6-dicarboxamide
CID 156600187
N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
CID 139478873
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide (CID 142361945) is 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide is [H]/N=C/C=C(\N)c1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(NC(=O)C=C)c3)cc2)n1.
What is the InChIKey of 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide?
The InChIKey is LRLNXYZBWFXKSR-VAYXRYNXSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-23(32)28-19-6-3-5-16(15-19)24(33)29-17-9-11-18(12-10-17)30-25(34)22-8-4-7-21(31-22)20(27)13-14-26/h2-15,26H,1,27H2,(H,28,32)(H,29,33)(H,30,34)/b20-13-,26-14+.
What are the key properties of 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide?
6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-3-iminoprop-1-enyl]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 142361945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).