ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C25H24FN5O2 — CID 4690336

IUPACethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O2/c1-2-33-25(32)30-14-12-29(13-15-30)23-22-21(18-6-4-3-5-7-18)16-31(24(22)28-17-27-23)20-10-8-19(26)9-11-20/h3-11,16-17H,2,12-15H2,1H3
InChIKeyVIPXMIBZNCJFKO-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.51
Rot. Bonds4

About ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 4690336) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID4690336
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Nameethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24FN5O2/c1-2-33-25(32)30-14-12-29(13-15-30)23-22-21(18-6-4-3-5-7-18)16-31(24(22)28-17-27-23)20-10-8-19(26)9-11-20/h3-11,16-17H,2,12-15H2,1H3
InChIKeyVIPXMIBZNCJFKO-UHFFFAOYSA-N
XLogP4.51
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 4690336) is ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VIPXMIBZNCJFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-2-33-25(32)30-14-12-29(13-15-30)23-22-21(18-6-4-3-5-7-18)16-31(24(22)28-17-27-23)20-10-8-19(26)9-11-20/h3-11,16-17H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 4690336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).