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

C26H27N5O3 — CID 5093182

IUPACethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H27N5O3/c1-3-34-26(32)30-15-13-29(14-16-30)24-23-22(19-7-5-4-6-8-19)17-31(25(23)28-18-27-24)20-9-11-21(33-2)12-10-20/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyLUSXWPGLOCAJAZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.37
Rot. Bonds5

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

ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 5093182) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID5093182
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Nameethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H27N5O3/c1-3-34-26(32)30-15-13-29(14-16-30)24-23-22(19-7-5-4-6-8-19)17-31(25(23)28-18-27-24)20-9-11-21(33-2)12-10-20/h4-12,17-18H,3,13-16H2,1-2H3
InChIKeyLUSXWPGLOCAJAZ-UHFFFAOYSA-N
XLogP4.37
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691
(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646877
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646917
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 16646864
(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 5093182) is ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is LUSXWPGLOCAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-34-26(32)30-15-13-29(14-16-30)24-23-22(19-7-5-4-6-8-19)17-31(25(23)28-18-27-24)20-9-11-21(33-2)12-10-20/h4-12,17-18H,3,13-16H2,1-2H3.
What are the key properties of ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5093182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).