2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile

C22H23FN6O3 — CID 135873891

IUPAC2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C22H23FN6O3/c1-13(28-11-17(12-28)32-16-2-3-19(23)14(8-16)9-24)20-26-21-18(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15/h2-3,8,10,13,15,17H,4-7,11-12H2,1H3,(H,26,27,30)
InChIKeyDNRDSQSNTVMZSL-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.31
Rot. Bonds5

About 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile

2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile (PubChem CID 135873891) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
PubChem CID135873891
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
SMILESCC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C22H23FN6O3/c1-13(28-11-17(12-28)32-16-2-3-19(23)14(8-16)9-24)20-26-21-18(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15/h2-3,8,10,13,15,17H,4-7,11-12H2,1H3,(H,26,27,30)
InChIKeyDNRDSQSNTVMZSL-UHFFFAOYSA-N
XLogP2.31
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile with MolForge

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Related Compounds

1-Cyclopentyl-6-[(1r)-1-(3-Phenoxyazetidin-1-Yl)ethyl]-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566743
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
1,5-Dihydro-6-[(1R)-1-(3-phenoxy-1-azetidinyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135873861
1-cyclopentyl-6-[(1S)-1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236309
2-chloro-4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 136236311
2-fluoro-4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 136236312
4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 136236313
6-[1-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236314
6-[1-[3-(2,5-difluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236315
6-[1-[3-(4-fluorophenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236316
1-cyclopentyl-6-[1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136242453
(2R,15S)-19-fluoro-2,15-dimethyl-16-oxa-3,6,8,9,13-pentazatetracyclo[15.3.1.14,8.07,11]docosa-1(21),4(22),5,7(11),9,17,19-heptaen-12-one
CID 168276442

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile (CID 135873891) is 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile?
The InChIKey is DNRDSQSNTVMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13(28-11-17(12-28)32-16-2-3-19(23)14(8-16)9-24)20-26-21-18(22(30)27-20)10-25-29(21)15-4-6-31-7-5-15/h2-3,8,10,13,15,17H,4-7,11-12H2,1H3,(H,26,27,30).
What are the key properties of 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile?
2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile has a molecular weight of 438.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 135873891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).