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

C18H21ClN6 — CID 67161992

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C18H21ClN6/c1-3-14-16-17(23-22-14)20-11-21-18(16)25-8-6-24(7-9-25)15-10-13(19)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22,23)
InChIKeyIYFFGVGWWQJVFY-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.20
Rot. Bonds3

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

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161992) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161992
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C18H21ClN6/c1-3-14-16-17(23-22-14)20-11-21-18(16)25-8-6-24(7-9-25)15-10-13(19)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22,23)
InChIKeyIYFFGVGWWQJVFY-UHFFFAOYSA-N
XLogP3.20
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (CID 67161992) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is IYFFGVGWWQJVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-3-14-16-17(23-22-14)20-11-21-18(16)25-8-6-24(7-9-25)15-10-13(19)5-4-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 356.86 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).