2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile

C16H16N6O2 — CID 135998674

IUPAC2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile
SMILESCn1ncc2c(=O)[nH]c(NCCOc3ccc(CC#N)cc3)nc21
InChIInChI=1S/C16H16N6O2/c1-22-14-13(10-19-22)15(23)21-16(20-14)18-8-9-24-12-4-2-11(3-5-12)6-7-17/h2-5,10H,6,8-9H2,1H3,(H2,18,20,21,23)
InChIKeyKDGFILVJXVZSDS-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.21
Rot. Bonds6

About 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile

2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile (PubChem CID 135998674) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile
PubChem CID135998674
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile
SMILESCn1ncc2c(=O)[nH]c(NCCOc3ccc(CC#N)cc3)nc21
InChIInChI=1S/C16H16N6O2/c1-22-14-13(10-19-22)15(23)21-16(20-14)18-8-9-24-12-4-2-11(3-5-12)6-7-17/h2-5,10H,6,8-9H2,1H3,(H2,18,20,21,23)
InChIKeyKDGFILVJXVZSDS-UHFFFAOYSA-N
XLogP1.21
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile (CID 135998674) is 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile is Cn1ncc2c(=O)[nH]c(NCCOc3ccc(CC#N)cc3)nc21.
What is the InChIKey of 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile?
The InChIKey is KDGFILVJXVZSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-22-14-13(10-19-22)15(23)21-16(20-14)18-8-9-24-12-4-2-11(3-5-12)6-7-17/h2-5,10H,6,8-9H2,1H3,(H2,18,20,21,23).
What are the key properties of 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile?
2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile has a molecular weight of 324.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 135998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).