ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

C34H33FN6O3 — CID 139886281

IUPACethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccnc(Nc4ccc(OCc5ccccc5)cc4)n3)cnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C34H33FN6O3/c1-2-43-34(42)40-20-17-28(18-21-40)41-31(22-37-32(41)25-8-10-26(35)11-9-25)30-16-19-36-33(39-30)38-27-12-14-29(15-13-27)44-23-24-6-4-3-5-7-24/h3-16,19,22,28H,2,17-18,20-21,23H2,1H3,(H,36,38,39)
InChIKeyWRCSJDPJYHTJGB-UHFFFAOYSA-N
MW592.68 g/mol
LogP7.26
Rot. Bonds9

About ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate

ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 139886281) has the molecular formula C34H33FN6O3 and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
PubChem CID139886281
Molecular FormulaC34H33FN6O3
Molecular Weight592.68 g/mol
Exact Mass592.26
IUPAC Nameethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccnc(Nc4ccc(OCc5ccccc5)cc4)n3)cnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C34H33FN6O3/c1-2-43-34(42)40-20-17-28(18-21-40)41-31(22-37-32(41)25-8-10-26(35)11-9-25)30-16-19-36-33(39-30)38-27-12-14-29(15-13-27)44-23-24-6-4-3-5-7-24/h3-16,19,22,28H,2,17-18,20-21,23H2,1H3,(H,36,38,39)
InChIKeyWRCSJDPJYHTJGB-UHFFFAOYSA-N
XLogP7.26
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 139886281) is ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(-c3ccnc(Nc4ccc(OCc5ccccc5)cc4)n3)cnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WRCSJDPJYHTJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O3/c1-2-43-34(42)40-20-17-28(18-21-40)41-31(22-37-32(41)25-8-10-26(35)11-9-25)30-16-19-36-33(39-30)38-27-12-14-29(15-13-27)44-23-24-6-4-3-5-7-24/h3-16,19,22,28H,2,17-18,20-21,23H2,1H3,(H,36,38,39).
What are the key properties of ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 592.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)-5-[2-(4-phenylmethoxyanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139886281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).