5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C20H18ClFN6O3 — CID 59353716

IUPAC5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C20H18ClFN6O3/c1-11(29)24-4-5-25-18-15(12-6-13(19(30)31)9-23-8-12)10-26-20(28-18)27-14-2-3-17(22)16(21)7-14/h2-3,6-10H,4-5H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28)
InChIKeyAAEKLEGUSKFJIG-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.32
Rot. Bonds8

About 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353716) has the molecular formula C20H18ClFN6O3 and a molecular weight of 444.85 g/mol. Its IUPAC name is 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353716
Molecular FormulaC20H18ClFN6O3
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
InChIInChI=1S/C20H18ClFN6O3/c1-11(29)24-4-5-25-18-15(12-6-13(19(30)31)9-23-8-12)10-26-20(28-18)27-14-2-3-17(22)16(21)7-14/h2-3,6-10H,4-5H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28)
InChIKeyAAEKLEGUSKFJIG-UHFFFAOYSA-N
XLogP3.32
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354185
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
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
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143
5-[4-[(3-amino-2-pyridinyl)diazenyl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 90887275
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 59354305

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353716) is 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is AAEKLEGUSKFJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O3/c1-11(29)24-4-5-25-18-15(12-6-13(19(30)31)9-23-8-12)10-26-20(28-18)27-14-2-3-17(22)16(21)7-14/h2-3,6-10H,4-5H2,1H3,(H,24,29)(H,30,31)(H2,25,26,27,28).
What are the key properties of 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 444.85 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).