1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C21H22N6 — CID 70732300

IUPAC1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCCCc3ccccc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H22N6/c1-27-21-18(15-24-27)20(25-19(26-21)17-11-7-12-22-14-17)23-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,23,25,26)
InChIKeyUIQBHXKGDLSNTR-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.86
Rot. Bonds7

About 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70732300) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70732300
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCCCCc3ccccc3)nc(-c3cccnc3)nc21
InChIInChI=1S/C21H22N6/c1-27-21-18(15-24-27)20(25-19(26-21)17-11-7-12-22-14-17)23-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,23,25,26)
InChIKeyUIQBHXKGDLSNTR-UHFFFAOYSA-N
XLogP3.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 70732300) is 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCCCCc3ccccc3)nc(-c3cccnc3)nc21.
What is the InChIKey of 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UIQBHXKGDLSNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-27-21-18(15-24-27)20(25-19(26-21)17-11-7-12-22-14-17)23-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,23,25,26).
What are the key properties of 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70732300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).