methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate

C16H16N6O3 — CID 137265043

IUPACmethyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C16H16N6O3/c1-25-16(24)21-8-10(9-21)18-15-19-13-12(14(23)20-15)7-17-22(13)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H2,18,19,20,23)
InChIKeyKLPRUIODIDHEMQ-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.97
Rot. Bonds3

About methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate

methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate (PubChem CID 137265043) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate
PubChem CID137265043
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Namemethyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C16H16N6O3/c1-25-16(24)21-8-10(9-21)18-15-19-13-12(14(23)20-15)7-17-22(13)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H2,18,19,20,23)
InChIKeyKLPRUIODIDHEMQ-UHFFFAOYSA-N
XLogP0.97
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate (CID 137265043) is methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate is COC(=O)N1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate?
The InChIKey is KLPRUIODIDHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-25-16(24)21-8-10(9-21)18-15-19-13-12(14(23)20-15)7-17-22(13)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H2,18,19,20,23).
What are the key properties of methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate?
methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 137265043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).