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

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

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Related Compounds

propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]piperidine-1-carboxylate
CID 137263059
6-[(1-tert-butylpiperidin-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275125
6-[[(1S)-cyclohex-3-en-1-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136766338
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136783626
6-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137270652
6-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137266046
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
6-[(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138989629
6-[(3-hydroxy-2-pyrazol-1-ylcyclobutyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154871489
6-[(2-pentan-3-yloxan-4-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273800
6-[(2-cyclohexyl-2-hydroxyethyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528482
6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269912

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).