4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one

C17H16N6O2 — CID 90104175

IUPAC4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1ccc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cc1=O
InChIInChI=1S/C17H16N6O2/c1-25-8-7-23-6-5-12(9-14(23)24)19-17-15-13(10-18-22-15)20-16(21-17)11-3-2-4-11/h2-6,9-10H,7-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyDMICTZZEPVUAJY-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.86
Rot. Bonds6

About 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one

4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 90104175) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
PubChem CID90104175
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
SMILESCOCCn1ccc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cc1=O
InChIInChI=1S/C17H16N6O2/c1-25-8-7-23-6-5-12(9-14(23)24)19-17-15-13(10-18-22-15)20-16(21-17)11-3-2-4-11/h2-6,9-10H,7-8H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyDMICTZZEPVUAJY-UHFFFAOYSA-N
XLogP1.86
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one (CID 90104175) is 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one is COCCn1ccc(Nc2nc(C3=CC=C3)nc3cn[nH]c23)cc1=O.
What is the InChIKey of 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is DMICTZZEPVUAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-25-8-7-23-6-5-12(9-14(23)24)19-17-15-13(10-18-22-15)20-16(21-17)11-3-2-4-11/h2-6,9-10H,7-8H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 336.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclobutadienyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 90104175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).