5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C16H17N7O — CID 90103506

IUPAC5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1nn(C(C)C)cc1Nc1nc(C2=CC=C2)nc2cn[nH]c12
InChIInChI=1S/C16H17N7O/c1-9(2)23-8-12(16(22-23)24-3)19-15-13-11(7-17-21-13)18-14(20-15)10-5-4-6-10/h4-9H,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyAZVBCWBANGNEKF-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.84
Rot. Bonds5

About 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90103506) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90103506
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1nn(C(C)C)cc1Nc1nc(C2=CC=C2)nc2cn[nH]c12
InChIInChI=1S/C16H17N7O/c1-9(2)23-8-12(16(22-23)24-3)19-15-13-11(7-17-21-13)18-14(20-15)10-5-4-6-10/h4-9H,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyAZVBCWBANGNEKF-UHFFFAOYSA-N
XLogP2.84
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90103506) is 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is COc1nn(C(C)C)cc1Nc1nc(C2=CC=C2)nc2cn[nH]c12.
What is the InChIKey of 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AZVBCWBANGNEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-9(2)23-8-12(16(22-23)24-3)19-15-13-11(7-17-21-13)18-14(20-15)10-5-4-6-10/h4-9H,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 323.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-N-(3-methoxy-1-propan-2-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90103506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).