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

Analyze 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 with MolForge

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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-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).