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

C17H19ClN6 — CID 11493905

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C)c23)CC1
InChIInChI=1S/C17H19ClN6/c1-11-3-4-13(18)9-14(11)23-5-7-24(8-6-23)17-15-12(2)21-22-16(15)19-10-20-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyHGNLAXAYDKLPAN-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.95
Rot. Bonds2

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

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11493905) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11493905
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C)c23)CC1
InChIInChI=1S/C17H19ClN6/c1-11-3-4-13(18)9-14(11)23-5-7-24(8-6-23)17-15-12(2)21-22-16(15)19-10-20-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21,22)
InChIKeyHGNLAXAYDKLPAN-UHFFFAOYSA-N
XLogP2.95
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.95
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-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (CID 11493905) is 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C)c23)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is HGNLAXAYDKLPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-11-3-4-13(18)9-14(11)23-5-7-24(8-6-23)17-15-12(2)21-22-16(15)19-10-20-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,21,22).
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 342.83 g/mol, XLogP of 2.95, 2 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-methyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11493905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).