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

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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).