5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

C22H20ClFN8O3 — CID 143967320

IUPAC5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N/C=C\C(N)=N/C(C)=O)c1
InChIInChI=1S/C22H20ClFN8O3/c1-12(33)29-19(25)5-6-27-20-16(13-7-14(10-26-9-13)21(34)32-35-2)11-28-22(31-20)30-15-3-4-18(24)17(23)8-15/h3-11H,1-2H3,(H,32,34)(H2,25,29,33)(H2,27,28,30,31)/b6-5-
InChIKeyMREDHDSCMVHOLZ-WAYWQWQTSA-N
MW498.91 g/mol
LogP3.20
Rot. Bonds8

About 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (PubChem CID 143967320) has the molecular formula C22H20ClFN8O3 and a molecular weight of 498.91 g/mol. Its IUPAC name is 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
PubChem CID143967320
Molecular FormulaC22H20ClFN8O3
Molecular Weight498.91 g/mol
Exact Mass498.13
IUPAC Name5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N/C=C\C(N)=N/C(C)=O)c1
InChIInChI=1S/C22H20ClFN8O3/c1-12(33)29-19(25)5-6-27-20-16(13-7-14(10-26-9-13)21(34)32-35-2)11-28-22(31-20)30-15-3-4-18(24)17(23)8-15/h3-11H,1-2H3,(H,32,34)(H2,25,29,33)(H2,27,28,30,31)/b6-5-
InChIKeyMREDHDSCMVHOLZ-WAYWQWQTSA-N
XLogP3.20
TPSA156.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 162601543
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
CID 59354025
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 143966832

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (CID 143967320) is 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is CONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N/C=C\C(N)=N/C(C)=O)c1.
What is the InChIKey of 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The InChIKey is MREDHDSCMVHOLZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H20ClFN8O3/c1-12(33)29-19(25)5-6-27-20-16(13-7-14(10-26-9-13)21(34)32-35-2)11-28-22(31-20)30-15-3-4-18(24)17(23)8-15/h3-11H,1-2H3,(H,32,34)(H2,25,29,33)(H2,27,28,30,31)/b6-5-.
What are the key properties of 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide has a molecular weight of 498.91 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is sourced from PubChem (CID 143967320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).