4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile

C25H23ClN10O — CID 89420856

IUPAC4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1ccc(-c2cnn(C)n2)nc1
InChIInChI=1S/C25H23ClN10O/c1-5-37-23-16(14(3)36-25-21(13(2)33-36)24(28)30-12-31-25)8-18(26)17(9-27)22(23)15-6-7-19(29-10-15)20-11-32-35(4)34-20/h6-8,10-12,14H,5H2,1-4H3,(H2,28,30,31)
InChIKeyKPVGBTFBFCNTKE-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.11
Rot. Bonds6

About 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile

4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile (PubChem CID 89420856) has the molecular formula C25H23ClN10O and a molecular weight of 514.98 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile
PubChem CID89420856
Molecular FormulaC25H23ClN10O
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Name4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1ccc(-c2cnn(C)n2)nc1
InChIInChI=1S/C25H23ClN10O/c1-5-37-23-16(14(3)36-25-21(13(2)33-36)24(28)30-12-31-25)8-18(26)17(9-27)22(23)15-6-7-19(29-10-15)20-11-32-35(4)34-20/h6-8,10-12,14H,5H2,1-4H3,(H2,28,30,31)
InChIKeyKPVGBTFBFCNTKE-UHFFFAOYSA-N
XLogP4.11
TPSA146.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
CID 71509231
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-6-ethoxy-3-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 86677829
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
1-[1-[5-chloro-2-ethoxy-4-methyl-3-(1H-pyrazol-4-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 172687091
5-[3-[1-[4-amino-3-(5-cyano-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 172702543
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
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
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
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 89420707
5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-3-carbonitrile
CID 86677753

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-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile (CID 89420856) is 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1ccc(-c2cnn(C)n2)nc1.
What is the InChIKey of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile?
The InChIKey is KPVGBTFBFCNTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN10O/c1-5-37-23-16(14(3)36-25-21(13(2)33-36)24(28)30-12-31-25)8-18(26)17(9-27)22(23)15-6-7-19(29-10-15)20-11-32-35(4)34-20/h6-8,10-12,14H,5H2,1-4H3,(H2,28,30,31).
What are the key properties of 4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile?
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile has a molecular weight of 514.98 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-ethoxy-2-[6-(2-methyltriazol-4-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 89420856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).