4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine

C20H25ClN6O2 — CID 67162047

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOCCOCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C20H25ClN6O2/c1-14-3-4-15(21)11-17(14)26-5-7-27(8-6-26)20-18-16(12-29-10-9-28-2)24-25-19(18)22-13-23-20/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23,24,25)
InChIKeyJDRLXIDHAYBNRM-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.80
Rot. Bonds7

About 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67162047) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67162047
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOCCOCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C20H25ClN6O2/c1-14-3-4-15(21)11-17(14)26-5-7-27(8-6-26)20-18-16(12-29-10-9-28-2)24-25-19(18)22-13-23-20/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23,24,25)
InChIKeyJDRLXIDHAYBNRM-UHFFFAOYSA-N
XLogP2.80
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 67162047) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine is COCCOCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is JDRLXIDHAYBNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-14-3-4-15(21)11-17(14)26-5-7-27(8-6-26)20-18-16(12-29-10-9-28-2)24-25-19(18)22-13-23-20/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 416.91 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-methoxyethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67162047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).