2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone

C22H26Cl2N6O3 — CID 35758501

IUPAC2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C22H26Cl2N6O3/c1-5-18-25-20-13(2)27-28(3)21(20)22(26-18)30-8-6-29(7-9-30)19(31)12-33-17-11-16(32-4)14(23)10-15(17)24/h10-11H,5-9,12H2,1-4H3
InChIKeyXJFKRHZPRROSGG-UHFFFAOYSA-N
MW493.40 g/mol
LogP3.28
Rot. Bonds6

About 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 35758501) has the molecular formula C22H26Cl2N6O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID35758501
Molecular FormulaC22H26Cl2N6O3
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC Name2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCCc1nc(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C22H26Cl2N6O3/c1-5-18-25-20-13(2)27-28(3)21(20)22(26-18)30-8-6-29(7-9-30)19(31)12-33-17-11-16(32-4)14(23)10-15(17)24/h10-11H,5-9,12H2,1-4H3
InChIKeyXJFKRHZPRROSGG-UHFFFAOYSA-N
XLogP3.28
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 35758499
2-ethoxy-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone
CID 35758507
[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 35757558
1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 35758439
5-ethyl-1,3-dimethyl-7-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,5-d]pyrimidine
CID 35758503
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 2204350
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 18138931

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 35758501) is 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone is CCc1nc(N2CCN(C(=O)COc3cc(OC)c(Cl)cc3Cl)CC2)c2c(n1)c(C)nn2C.
What is the InChIKey of 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is XJFKRHZPRROSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O3/c1-5-18-25-20-13(2)27-28(3)21(20)22(26-18)30-8-6-29(7-9-30)19(31)12-33-17-11-16(32-4)14(23)10-15(17)24/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 493.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-methoxyphenoxy)-1-[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 35758501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).