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

C31H28FN5O2 — CID 16646938

IUPAC2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)COc4ccccc4F)CC3)ncnc21
InChIInChI=1S/C31H28FN5O2/c1-22-9-5-7-13-26(22)37-19-24(23-10-3-2-4-11-23)29-30(33-21-34-31(29)37)36-17-15-35(16-18-36)28(38)20-39-27-14-8-6-12-25(27)32/h2-14,19,21H,15-18,20H2,1H3
InChIKeyNJLVKJMWSLDOQZ-UHFFFAOYSA-N
MW521.60 g/mol
LogP5.26
Rot. Bonds6

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

2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 16646938) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID16646938
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)COc4ccccc4F)CC3)ncnc21
InChIInChI=1S/C31H28FN5O2/c1-22-9-5-7-13-26(22)37-19-24(23-10-3-2-4-11-23)29-30(33-21-34-31(29)37)36-17-15-35(16-18-36)28(38)20-39-27-14-8-6-12-25(27)32/h2-14,19,21H,15-18,20H2,1H3
InChIKeyNJLVKJMWSLDOQZ-UHFFFAOYSA-N
XLogP5.26
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 16646766
1-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16646805
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16647150
1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16647148
(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646917
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 16646801
ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 16646991
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 16646938) is 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)COc4ccccc4F)CC3)ncnc21.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is NJLVKJMWSLDOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-22-9-5-7-13-26(22)37-19-24(23-10-3-2-4-11-23)29-30(33-21-34-31(29)37)36-17-15-35(16-18-36)28(38)20-39-27-14-8-6-12-25(27)32/h2-14,19,21H,15-18,20H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 521.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16646938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).