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

C23H26ClN7 — CID 67161200

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C#CCN4CCCC4)c23)CC1
InChIInChI=1S/C23H26ClN7/c1-17-6-7-18(24)15-20(17)30-11-13-31(14-12-30)23-21-19(27-28-22(21)25-16-26-23)5-4-10-29-8-2-3-9-29/h6-7,15-16H,2-3,8-14H2,1H3,(H,25,26,27,28)
InChIKeyWGCZFRRJTKPHPH-UHFFFAOYSA-N
MW435.96 g/mol
LogP3.09
Rot. Bonds3

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

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161200) has the molecular formula C23H26ClN7 and a molecular weight of 435.96 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161200
Molecular FormulaC23H26ClN7
Molecular Weight435.96 g/mol
Exact Mass435.19
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C#CCN4CCCC4)c23)CC1
InChIInChI=1S/C23H26ClN7/c1-17-6-7-18(24)15-20(17)30-11-13-31(14-12-30)23-21-19(27-28-22(21)25-16-26-23)5-4-10-29-8-2-3-9-29/h6-7,15-16H,2-3,8-14H2,1H3,(H,25,26,27,28)
InChIKeyWGCZFRRJTKPHPH-UHFFFAOYSA-N
XLogP3.09
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 67161200) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C#CCN4CCCC4)c23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is WGCZFRRJTKPHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7/c1-17-6-7-18(24)15-20(17)30-11-13-31(14-12-30)23-21-19(27-28-22(21)25-16-26-23)5-4-10-29-8-2-3-9-29/h6-7,15-16H,2-3,8-14H2,1H3,(H,25,26,27,28).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 435.96 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).