ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate

C27H26ClFN8O3 — CID 59353769

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCNC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C27H26ClFN8O3/c1-3-40-26(39)18-9-17(12-30-13-18)20-14-35-27(36-19-5-6-22(29)21(28)10-19)37-24(20)31-7-4-8-32-25(38)23-15-33-16(2)11-34-23/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,32,38)(H2,31,35,36,37)
InChIKeyJSMRSTJEWUKXHJ-UHFFFAOYSA-N
MW565.01 g/mol
LogP4.58
Rot. Bonds11

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353769) has the molecular formula C27H26ClFN8O3 and a molecular weight of 565.01 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353769
Molecular FormulaC27H26ClFN8O3
Molecular Weight565.01 g/mol
Exact Mass564.18
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCNC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C27H26ClFN8O3/c1-3-40-26(39)18-9-17(12-30-13-18)20-14-35-27(36-19-5-6-22(29)21(28)10-19)37-24(20)31-7-4-8-32-25(38)23-15-33-16(2)11-34-23/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,32,38)(H2,31,35,36,37)
InChIKeyJSMRSTJEWUKXHJ-UHFFFAOYSA-N
XLogP4.58
TPSA143.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353769) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCNC(=O)c2cnc(C)cn2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is JSMRSTJEWUKXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN8O3/c1-3-40-26(39)18-9-17(12-30-13-18)20-14-35-27(36-19-5-6-22(29)21(28)10-19)37-24(20)31-7-4-8-32-25(38)23-15-33-16(2)11-34-23/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,32,38)(H2,31,35,36,37).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 565.01 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).