4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile

C20H23N7O — CID 86677835

IUPAC4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1C1CNC1
InChIInChI=1S/C20H23N7O/c1-10-5-14(18(28-4)17(15(10)6-21)13-7-23-8-13)12(3)27-20-16(11(2)26-27)19(22)24-9-25-20/h5,9,12-13,23H,7-8H2,1-4H3,(H2,22,24,25)
InChIKeyFIYBZSVMMBQIFV-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.20
Rot. Bonds4

About 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile

4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile (PubChem CID 86677835) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile
PubChem CID86677835
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1C1CNC1
InChIInChI=1S/C20H23N7O/c1-10-5-14(18(28-4)17(15(10)6-21)13-7-23-8-13)12(3)27-20-16(11(2)26-27)19(22)24-9-25-20/h5,9,12-13,23H,7-8H2,1-4H3,(H2,22,24,25)
InChIKeyFIYBZSVMMBQIFV-UHFFFAOYSA-N
XLogP2.20
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
CID 86677720
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
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide
CID 130235779
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)-6-chloro-3-ethoxybenzonitrile
CID 89423166
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840
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
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanamide
CID 86677794
(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
CID 134823438
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile?
The IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile (CID 86677835) is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile.
What is the SMILES notation for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile?
The canonical SMILES for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(C)c(C#N)c1C1CNC1.
What is the InChIKey of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile?
The InChIKey is FIYBZSVMMBQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-10-5-14(18(28-4)17(15(10)6-21)13-7-23-8-13)12(3)27-20-16(11(2)26-27)19(22)24-9-25-20/h5,9,12-13,23H,7-8H2,1-4H3,(H2,22,24,25).
What are the key properties of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile?
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-3-yl)-3-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 86677835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).