ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate

C20H19ClFN7O2 — CID 143966832

IUPACethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N(N)/C=C\N)c1
InChIInChI=1S/C20H19ClFN7O2/c1-2-31-19(30)13-7-12(9-25-10-13)15-11-26-20(28-18(15)29(24)6-5-23)27-14-3-4-17(22)16(21)8-14/h3-11H,2,23-24H2,1H3,(H,26,27,28)/b6-5-
InChIKeySOFPLNMAZMUGHA-WAYWQWQTSA-N
MW443.87 g/mol
LogP3.36
Rot. Bonds7

About ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 143966832) has the molecular formula C20H19ClFN7O2 and a molecular weight of 443.87 g/mol. Its IUPAC name is ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID143966832
Molecular FormulaC20H19ClFN7O2
Molecular Weight443.87 g/mol
Exact Mass443.13
IUPAC Nameethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N(N)/C=C\N)c1
InChIInChI=1S/C20H19ClFN7O2/c1-2-31-19(30)13-7-12(9-25-10-13)15-11-26-20(28-18(15)29(24)6-5-23)27-14-3-4-17(22)16(21)8-14/h3-11H,2,23-24H2,1H3,(H,26,27,28)/b6-5-
InChIKeySOFPLNMAZMUGHA-WAYWQWQTSA-N
XLogP3.36
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 68607454
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CID 59353235
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
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CID 59354472
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
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CID 59354143
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CID 59354205
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
[[5-[2-(3-chloro-4-fluoroanilino)-4-(4-methylsulfanylpiperazin-1-yl)pyrimidin-5-yl]-3-pyridinyl]-ethoxymethylidene]tungsten
CID 143967139

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 143966832) is ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N(N)/C=C\N)c1.
What is the InChIKey of ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is SOFPLNMAZMUGHA-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H19ClFN7O2/c1-2-31-19(30)13-7-12(9-25-10-13)15-11-26-20(28-18(15)29(24)6-5-23)27-14-3-4-17(22)16(21)8-14/h3-11H,2,23-24H2,1H3,(H,26,27,28)/b6-5-.
What are the key properties of ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 443.87 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 143966832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).