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

C25H28ClFN6O3 — CID 59354002

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(CCOC)CC2)c1
InChIInChI=1S/C25H28ClFN6O3/c1-3-36-24(34)18-12-17(14-28-15-18)20-16-29-25(30-19-4-5-22(27)21(26)13-19)31-23(20)33-8-6-32(7-9-33)10-11-35-2/h4-5,12-16H,3,6-11H2,1-2H3,(H,29,30,31)
InChIKeyOMGPDUPCLPIMGK-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.02
Rot. Bonds9

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354002) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354002
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(CCOC)CC2)c1
InChIInChI=1S/C25H28ClFN6O3/c1-3-36-24(34)18-12-17(14-28-15-18)20-16-29-25(30-19-4-5-22(27)21(26)13-19)31-23(20)33-8-6-32(7-9-33)10-11-35-2/h4-5,12-16H,3,6-11H2,1-2H3,(H,29,30,31)
InChIKeyOMGPDUPCLPIMGK-UHFFFAOYSA-N
XLogP4.02
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354002) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(CCOC)CC2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is OMGPDUPCLPIMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-3-36-24(34)18-12-17(14-28-15-18)20-16-29-25(30-19-4-5-22(27)21(26)13-19)31-23(20)33-8-6-32(7-9-33)10-11-35-2/h4-5,12-16H,3,6-11H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 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-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).