5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C19H20N8O — CID 90103873

IUPAC5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESNc1cccc(-c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)c1
InChIInChI=1S/C19H20N8O/c20-13-3-1-2-12(8-13)18-24-16-10-21-26-17(16)19(25-18)23-14-9-22-27(11-14)15-4-6-28-7-5-15/h1-3,8-11,15H,4-7,20H2,(H,21,26)(H,23,24,25)
InChIKeyDUFGLOQFMYPBTD-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.89
Rot. Bonds4

About 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90103873) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90103873
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESNc1cccc(-c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)c1
InChIInChI=1S/C19H20N8O/c20-13-3-1-2-12(8-13)18-24-16-10-21-26-17(16)19(25-18)23-14-9-22-27(11-14)15-4-6-28-7-5-15/h1-3,8-11,15H,4-7,20H2,(H,21,26)(H,23,24,25)
InChIKeyDUFGLOQFMYPBTD-UHFFFAOYSA-N
XLogP2.89
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90103873) is 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is Nc1cccc(-c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)c1.
What is the InChIKey of 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DUFGLOQFMYPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O/c20-13-3-1-2-12(8-13)18-24-16-10-21-26-17(16)19(25-18)23-14-9-22-27(11-14)15-4-6-28-7-5-15/h1-3,8-11,15H,4-7,20H2,(H,21,26)(H,23,24,25).
What are the key properties of 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 376.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90103873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).