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

C17H17N7O — CID 90104553

IUPAC5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC1=CC(c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)=C1
InChIInChI=1S/C17H17N7O/c1-2-11(3-1)16-21-14-9-18-23-15(14)17(22-16)20-12-8-19-24(10-12)13-4-6-25-7-5-13/h1-3,8-10,13H,4-7H2,(H,18,23)(H,20,21,22)
InChIKeyIAANTOCYXPAWSF-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.60
Rot. Bonds4

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

5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90104553) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90104553
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESC1=CC(c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)=C1
InChIInChI=1S/C17H17N7O/c1-2-11(3-1)16-21-14-9-18-23-15(14)17(22-16)20-12-8-19-24(10-12)13-4-6-25-7-5-13/h1-3,8-10,13H,4-7H2,(H,18,23)(H,20,21,22)
InChIKeyIAANTOCYXPAWSF-UHFFFAOYSA-N
XLogP2.60
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90104553) is 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is C1=CC(c2nc(Nc3cnn(C4CCOCC4)c3)c3[nH]ncc3n2)=C1.
What is the InChIKey of 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is IAANTOCYXPAWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-2-11(3-1)16-21-14-9-18-23-15(14)17(22-16)20-12-8-19-24(10-12)13-4-6-25-7-5-13/h1-3,8-10,13H,4-7H2,(H,18,23)(H,20,21,22).
What are the key properties of 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 335.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90104553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).