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

C23H21ClFN7O2 — CID 45274099

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2ccnc2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-2-34-22(33)16-9-15(11-27-12-16)18-13-29-23(30-17-3-4-20(25)19(24)10-17)31-21(18)28-6-8-32-7-5-26-14-32/h3-5,7,9-14H,2,6,8H2,1H3,(H2,28,29,30,31)
InChIKeyUEEKHYIGRIOXOK-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.56
Rot. Bonds9

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274099) 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-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274099
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2ccnc2)c1
InChIInChI=1S/C23H21ClFN7O2/c1-2-34-22(33)16-9-15(11-27-12-16)18-13-29-23(30-17-3-4-20(25)19(24)10-17)31-21(18)28-6-8-32-7-5-26-14-32/h3-5,7,9-14H,2,6,8H2,1H3,(H2,28,29,30,31)
InChIKeyUEEKHYIGRIOXOK-UHFFFAOYSA-N
XLogP4.56
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274099) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCn2ccnc2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is UEEKHYIGRIOXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-2-34-22(33)16-9-15(11-27-12-16)18-13-29-23(30-17-3-4-20(25)19(24)10-17)31-21(18)28-6-8-32-7-5-26-14-32/h3-5,7,9-14H,2,6,8H2,1H3,(H2,28,29,30,31).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 481.92 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).