ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C25H26ClFN6O3 — CID 11591602

IUPACethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H26ClFN6O3/c1-2-36-25(35)32-15-12-18(13-16-32)29-23-28-14-11-22(31-23)33(19-9-7-17(27)8-10-19)24(34)30-21-6-4-3-5-20(21)26/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyLYDKINSKQMJSNH-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.67
Rot. Bonds6

About ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11591602) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID11591602
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Nameethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C25H26ClFN6O3/c1-2-36-25(35)32-15-12-18(13-16-32)29-23-28-14-11-22(31-23)33(19-9-7-17(27)8-10-19)24(34)30-21-6-4-3-5-20(21)26/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,30,34)(H,28,29,31)
InChIKeyLYDKINSKQMJSNH-UHFFFAOYSA-N
XLogP5.67
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 11591602) is ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LYDKINSKQMJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-2-36-25(35)32-15-12-18(13-16-32)29-23-28-14-11-22(31-23)33(19-9-7-17(27)8-10-19)24(34)30-21-6-4-3-5-20(21)26/h3-11,14,18H,2,12-13,15-16H2,1H3,(H,30,34)(H,28,29,31).
What are the key properties of ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11591602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).