5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile

C20H21F2N7O — CID 86677720

IUPAC5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(C#N)c(C)c1C1CNC1
InChIInChI=1S/C20H21F2N7O/c1-9-11(5-23)4-13(17(30-3)14(9)12-6-25-7-12)10(2)29-20-15(16(28-29)18(21)22)19(24)26-8-27-20/h4,8,10,12,18,25H,6-7H2,1-3H3,(H2,24,26,27)
InChIKeyMCXQSKMVZLVRLC-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.83
Rot. Bonds5

About 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile

5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile (PubChem CID 86677720) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
PubChem CID86677720
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(C#N)c(C)c1C1CNC1
InChIInChI=1S/C20H21F2N7O/c1-9-11(5-23)4-13(17(30-3)14(9)12-6-25-7-12)10(2)29-20-15(16(28-29)18(21)22)19(24)26-8-27-20/h4,8,10,12,18,25H,6-7H2,1-3H3,(H2,24,26,27)
InChIKeyMCXQSKMVZLVRLC-UHFFFAOYSA-N
XLogP2.83
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-methoxy-2-methyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]benzonitrile
CID 71509957
(2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide
CID 89420670
5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile
CID 86677689
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile
CID 86677835
3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
CID 89420895
1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
CID 86677747
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile
CID 90376659
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
CID 166776985
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 139327774

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The IUPAC name of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile (CID 86677720) is 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile.
What is the SMILES notation for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The canonical SMILES for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile is COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(C#N)c(C)c1C1CNC1.
What is the InChIKey of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
The InChIKey is MCXQSKMVZLVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-9-11(5-23)4-13(17(30-3)14(9)12-6-25-7-12)10(2)29-20-15(16(28-29)18(21)22)19(24)26-8-27-20/h4,8,10,12,18,25H,6-7H2,1-3H3,(H2,24,26,27).
What are the key properties of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile?
5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile has a molecular weight of 413.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile is sourced from PubChem (CID 86677720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).