2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C32H31N5O4 — CID 16647150

IUPAC2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2OC)CC1
InChIInChI=1S/C32H31N5O4/c1-39-26-13-7-6-12-25(26)37-20-24(23-10-4-3-5-11-23)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(38)21-41-28-15-9-8-14-27(28)40-2/h3-15,20,22H,16-19,21H2,1-2H3
InChIKeyDNQBNKQFIUNXHM-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.83
Rot. Bonds8

About 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 16647150) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID16647150
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1OCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2OC)CC1
InChIInChI=1S/C32H31N5O4/c1-39-26-13-7-6-12-25(26)37-20-24(23-10-4-3-5-11-23)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(38)21-41-28-15-9-8-14-27(28)40-2/h3-15,20,22H,16-19,21H2,1-2H3
InChIKeyDNQBNKQFIUNXHM-UHFFFAOYSA-N
XLogP4.83
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16647148
2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646938
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
1-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16646805
1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 16646766
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646917
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 16647122
(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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 16647150) is 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccccc1OCC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2OC)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DNQBNKQFIUNXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-39-26-13-7-6-12-25(26)37-20-24(23-10-4-3-5-11-23)30-31(33-22-34-32(30)37)36-18-16-35(17-19-36)29(38)21-41-28-15-9-8-14-27(28)40-2/h3-15,20,22H,16-19,21H2,1-2H3.
What are the key properties of 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 549.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16647150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).