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

C26H26ClN5O2 — CID 3323037

IUPACethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C26H26ClN5O2/c1-3-34-26(33)31-13-11-30(12-14-31)24-23-21(19-7-5-4-6-8-19)16-32(25(23)29-17-28-24)20-10-9-18(2)22(27)15-20/h4-10,15-17H,3,11-14H2,1-2H3
InChIKeyYSFBGEGMMOHZHY-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.33
Rot. Bonds4

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

ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 3323037) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID3323037
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Nameethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C26H26ClN5O2/c1-3-34-26(33)31-13-11-30(12-14-31)24-23-21(19-7-5-4-6-8-19)16-32(25(23)29-17-28-24)20-10-9-18(2)22(27)15-20/h4-10,15-17H,3,11-14H2,1-2H3
InChIKeyYSFBGEGMMOHZHY-UHFFFAOYSA-N
XLogP5.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 3323037) is ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is YSFBGEGMMOHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-3-34-26(33)31-13-11-30(12-14-31)24-23-21(19-7-5-4-6-8-19)16-32(25(23)29-17-28-24)20-10-9-18(2)22(27)15-20/h4-10,15-17H,3,11-14H2,1-2H3.
What are the key properties of ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3323037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).