6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine

C17H24N8 — CID 50974159

IUPAC6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine
SMILESCC(C)(C)c1cc(CN2CCN(c3ncnc4nc[nH]c34)CC2)[nH]n1
InChIInChI=1S/C17H24N8/c1-17(2,3)13-8-12(22-23-13)9-24-4-6-25(7-5-24)16-14-15(19-10-18-14)20-11-21-16/h8,10-11H,4-7,9H2,1-3H3,(H,22,23)(H,18,19,20,21)
InChIKeyCGKMYTLWZGENOU-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.70
Rot. Bonds3

About 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine

6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine (PubChem CID 50974159) has the molecular formula C17H24N8 and a molecular weight of 340.44 g/mol. Its IUPAC name is 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine.

Molecular Properties

Compound Name6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine
PubChem CID50974159
Molecular FormulaC17H24N8
Molecular Weight340.44 g/mol
Exact Mass340.21
IUPAC Name6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine
SMILESCC(C)(C)c1cc(CN2CCN(c3ncnc4nc[nH]c34)CC2)[nH]n1
InChIInChI=1S/C17H24N8/c1-17(2,3)13-8-12(22-23-13)9-24-4-6-25(7-5-24)16-14-15(19-10-18-14)20-11-21-16/h8,10-11H,4-7,9H2,1-3H3,(H,22,23)(H,18,19,20,21)
InChIKeyCGKMYTLWZGENOU-UHFFFAOYSA-N
XLogP1.70
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine?
The IUPAC name of 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine (CID 50974159) is 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine.
What is the SMILES notation for 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine?
The canonical SMILES for 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine is CC(C)(C)c1cc(CN2CCN(c3ncnc4nc[nH]c34)CC2)[nH]n1.
What is the InChIKey of 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine?
The InChIKey is CGKMYTLWZGENOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8/c1-17(2,3)13-8-12(22-23-13)9-24-4-6-25(7-5-24)16-14-15(19-10-18-14)20-11-21-16/h8,10-11H,4-7,9H2,1-3H3,(H,22,23)(H,18,19,20,21).
What are the key properties of 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine?
6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine has a molecular weight of 340.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-7H-purine is sourced from PubChem (CID 50974159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).