5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C16H17N7 — CID 90104122

IUPAC5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)Cn1cc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cn1
InChIInChI=1S/C16H17N7/c1-10(2)8-23-9-12(6-18-23)19-16-14-13(7-17-22-14)20-15(21-16)11-4-3-5-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,19,20,21)
InChIKeyDNFPZDCQLLSIAG-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.90
Rot. Bonds5

About 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90104122) has the molecular formula C16H17N7 and a molecular weight of 307.36 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90104122
Molecular FormulaC16H17N7
Molecular Weight307.36 g/mol
Exact Mass307.15
IUPAC Name5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)Cn1cc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cn1
InChIInChI=1S/C16H17N7/c1-10(2)8-23-9-12(6-18-23)19-16-14-13(7-17-22-14)20-15(21-16)11-4-3-5-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,19,20,21)
InChIKeyDNFPZDCQLLSIAG-UHFFFAOYSA-N
XLogP2.90
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90104122) is 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is CC(C)Cn1cc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cn1.
What is the InChIKey of 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DNFPZDCQLLSIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7/c1-10(2)8-23-9-12(6-18-23)19-16-14-13(7-17-22-14)20-15(21-16)11-4-3-5-11/h3-7,9-10H,8H2,1-2H3,(H,17,22)(H,19,20,21).
What are the key properties of 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 307.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90104122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).