ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate

C23H21ClFN7O2 — CID 59354146

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-2-34-22(33)15-7-14(9-26-10-15)18-12-29-23(31-16-3-4-20(25)19(24)8-16)32-21(18)28-6-5-17-11-27-13-30-17/h3-4,7-13H,2,5-6H2,1H3,(H,27,30)(H2,28,29,31,32)
InChIKeyLRMSCBADGJPJEO-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.63
Rot. Bonds9

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354146) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354146
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-2-34-22(33)15-7-14(9-26-10-15)18-12-29-23(31-16-3-4-20(25)19(24)8-16)32-21(18)28-6-5-17-11-27-13-30-17/h3-4,7-13H,2,5-6H2,1H3,(H,27,30)(H2,28,29,31,32)
InChIKeyLRMSCBADGJPJEO-UHFFFAOYSA-N
XLogP4.63
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646535
ethyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145972775
methyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145976798
Ethyl 4-(3-chloro-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate--hydrogen chloride (1/1)
CID 19258404
Ethyl 6-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylate
CID 137653378
ethyl 2-(4-(6-(Trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-piperazin-1-yl)nicotinate
CID 11590607
Ethyl 4-(4-chloro-2-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate--hydrogen chloride (1/1)
CID 19258416
Methyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132003
Methyl 4-[(4-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132054
Methyl 4-[(3-chloro-2-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132064
Methyl 4-[(4-chloro-3-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132066
Ethyl 4-(2-chloro-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate--hydrogen chloride (1/1)
CID 53132073

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354146) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cnc[nH]2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is LRMSCBADGJPJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-2-34-22(33)15-7-14(9-26-10-15)18-12-29-23(31-16-3-4-20(25)19(24)8-16)32-21(18)28-6-5-17-11-27-13-30-17/h3-4,7-13H,2,5-6H2,1H3,(H,27,30)(H2,28,29,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 481.92 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).