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

C31H27Cl2N5O3 — CID 16646853

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C31H27Cl2N5O3/c1-40-24-10-8-23(9-11-24)38-18-25(21-5-3-2-4-6-21)29-30(34-20-35-31(29)38)37-15-13-36(14-16-37)28(39)19-41-27-12-7-22(32)17-26(27)33/h2-12,17-18,20H,13-16,19H2,1H3
InChIKeyHWNKCRQABKAMNF-UHFFFAOYSA-N
MW588.50 g/mol
LogP6.13
Rot. Bonds7

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

2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 16646853) has the molecular formula C31H27Cl2N5O3 and a molecular weight of 588.50 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID16646853
Molecular FormulaC31H27Cl2N5O3
Molecular Weight588.50 g/mol
Exact Mass587.15
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)ncnc32)cc1
InChIInChI=1S/C31H27Cl2N5O3/c1-40-24-10-8-23(9-11-24)38-18-25(21-5-3-2-4-6-21)29-30(34-20-35-31(29)38)37-15-13-36(14-16-37)28(39)19-41-27-12-7-22(32)17-26(27)33/h2-12,17-18,20H,13-16,19H2,1H3
InChIKeyHWNKCRQABKAMNF-UHFFFAOYSA-N
XLogP6.13
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 16646766
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
(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
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
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
(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
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 16646853) is 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(C(=O)COc5ccc(Cl)cc5Cl)CC4)ncnc32)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is HWNKCRQABKAMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5O3/c1-40-24-10-8-23(9-11-24)38-18-25(21-5-3-2-4-6-21)29-30(34-20-35-31(29)38)37-15-13-36(14-16-37)28(39)19-41-27-12-7-22(32)17-26(27)33/h2-12,17-18,20H,13-16,19H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 588.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 16646853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).