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

C22H24ClN7O2 — CID 144548012

IUPAC4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(CC(C)=O)C1
InChIInChI=1S/C22H24ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10,13-14H,7-9H2,1-4H3,(H2,25,26,27)
InChIKeyWJKWVGTXZJTLHO-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.85
Rot. Bonds6

About 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

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 (PubChem CID 144548012) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
PubChem CID144548012
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(CC(C)=O)C1
InChIInChI=1S/C22H24ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10,13-14H,7-9H2,1-4H3,(H2,25,26,27)
InChIKeyWJKWVGTXZJTLHO-UHFFFAOYSA-N
XLogP2.85
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(CC(C)=O)C1.
What is the InChIKey of 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?
The InChIKey is WJKWVGTXZJTLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10,13-14H,7-9H2,1-4H3,(H2,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 453.93 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 144548012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).