ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate

C24H21ClFN7O2 — CID 59353262

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnc(C)cn2)c1
InChIInChI=1S/C24H21ClFN7O2/c1-3-35-23(34)16-6-15(9-27-10-16)19-13-31-24(32-17-4-5-21(26)20(25)7-17)33-22(19)30-12-18-11-28-14(2)8-29-18/h4-11,13H,3,12H2,1-2H3,(H2,30,31,32,33)
InChIKeyCINCOMZXFCRHNE-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.96
Rot. Bonds8

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353262) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353262
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnc(C)cn2)c1
InChIInChI=1S/C24H21ClFN7O2/c1-3-35-23(34)16-6-15(9-27-10-16)19-13-31-24(32-17-4-5-21(26)20(25)7-17)33-22(19)30-12-18-11-28-14(2)8-29-18/h4-11,13H,3,12H2,1-2H3,(H2,30,31,32,33)
InChIKeyCINCOMZXFCRHNE-UHFFFAOYSA-N
XLogP4.96
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.96
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-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353262) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cnc(C)cn2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is CINCOMZXFCRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c1-3-35-23(34)16-6-15(9-27-10-16)19-13-31-24(32-17-4-5-21(26)20(25)7-17)33-22(19)30-12-18-11-28-14(2)8-29-18/h4-11,13H,3,12H2,1-2H3,(H2,30,31,32,33).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 493.93 g/mol, XLogP of 4.96, 8 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-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).