N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine

C18H21N7O — CID 46238526

IUPACN-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine
SMILESCc1[nH]nc(-c2ccco2)c1CCCCN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C18H21N7O/c1-12-13(15(24-23-12)14-7-5-9-26-14)6-3-4-8-25(2)18-16-17(20-10-19-16)21-11-22-18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyPBUASXAIYKZEKU-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.10
Rot. Bonds7

About N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine

N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine (PubChem CID 46238526) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine
PubChem CID46238526
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC NameN-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine
SMILESCc1[nH]nc(-c2ccco2)c1CCCCN(C)c1ncnc2nc[nH]c12
InChIInChI=1S/C18H21N7O/c1-12-13(15(24-23-12)14-7-5-9-26-14)6-3-4-8-25(2)18-16-17(20-10-19-16)21-11-22-18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,23,24)(H,19,20,21,22)
InChIKeyPBUASXAIYKZEKU-UHFFFAOYSA-N
XLogP3.10
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine?
The IUPAC name of N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine (CID 46238526) is N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine?
The canonical SMILES for N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine is Cc1[nH]nc(-c2ccco2)c1CCCCN(C)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine?
The InChIKey is PBUASXAIYKZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-12-13(15(24-23-12)14-7-5-9-26-14)6-3-4-8-25(2)18-16-17(20-10-19-16)21-11-22-18/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,23,24)(H,19,20,21,22).
What are the key properties of N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine?
N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine has a molecular weight of 351.41 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(furan-2-yl)-5-methyl-1H-pyrazol-4-yl]butyl]-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 46238526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).