2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

C18H18N6O4 — CID 137186801

IUPAC2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESCC(=O)N1CC(OCC(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)C1
InChIInChI=1S/C18H18N6O4/c1-11(25)23-7-12(8-23)28-9-16(26)22-14-4-2-3-5-15(14)24-17-13(6-21-24)18(27)20-10-19-17/h2-6,10,12H,7-9H2,1H3,(H,22,26)(H,19,20,27)
InChIKeyJJGKPAGPBSPKRX-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.29
Rot. Bonds5

About 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide

2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (PubChem CID 137186801) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
PubChem CID137186801
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
SMILESCC(=O)N1CC(OCC(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)C1
InChIInChI=1S/C18H18N6O4/c1-11(25)23-7-12(8-23)28-9-16(26)22-14-4-2-3-5-15(14)24-17-13(6-21-24)18(27)20-10-19-17/h2-6,10,12H,7-9H2,1H3,(H,22,26)(H,19,20,27)
InChIKeyJJGKPAGPBSPKRX-UHFFFAOYSA-N
XLogP0.29
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[methyl-[(3R)-thiolan-3-yl]amino]-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 136843464
N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]tricyclo[3.2.1.02,4]octane-6-carboxamide
CID 138031200
(Z)-4,4,4-trifluoro-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]-3-phenylbut-2-enamide
CID 137296764
3-(difluoromethyl)-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]benzamide
CID 167844255
3-ethoxy-N-(5-methylpyrazin-2-yl)propanamide;1-[2-(trifluoromethyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 143937579
1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135408735
cis-(1S,2R)-2-methyl-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 136789630
2-[(3S,4R)-1-acetyl-4-fluoropyrrolidin-3-yl]oxy-N-(2-hydroxyphenyl)acetamide
CID 75410391
2-(1-acetylazetidin-3-yl)oxy-N-(2-phenyl-3H-benzimidazol-5-yl)acetamide
CID 126825605
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide
CID 136683512
1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 175492754
4-acetyl-N-(2-pyrazol-1-ylphenyl)piperazine-1-carboxamide
CID 47040881

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide (CID 137186801) is 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is CC(=O)N1CC(OCC(=O)Nc2ccccc2-n2ncc3c(=O)[nH]cnc32)C1.
What is the InChIKey of 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
The InChIKey is JJGKPAGPBSPKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-11(25)23-7-12(8-23)28-9-16(26)22-14-4-2-3-5-15(14)24-17-13(6-21-24)18(27)20-10-19-17/h2-6,10,12H,7-9H2,1H3,(H,22,26)(H,19,20,27).
What are the key properties of 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide?
2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide has a molecular weight of 382.38 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylazetidin-3-yl)oxy-N-[2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 137186801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).