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

C25H25ClN8O2 — CID 71509231

IUPAC5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(C(=O)N(C)C)c1
InChIInChI=1S/C25H25ClN8O2/c1-6-36-22-17(14(3)34-24-20(13(2)32-34)23(28)30-12-31-24)8-19(26)18(9-27)21(22)15-7-16(11-29-10-15)25(35)33(4)5/h7-8,10-12,14H,6H2,1-5H3,(H2,28,30,31)
InChIKeyPXLODIDHFLAFLE-UHFFFAOYSA-N
MW504.98 g/mol
LogP4.01
Rot. Bonds6

About 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

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 (PubChem CID 71509231) has the molecular formula C25H25ClN8O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID71509231
Molecular FormulaC25H25ClN8O2
Molecular Weight504.98 g/mol
Exact Mass504.18
IUPAC Name5-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N,N-dimethylpyridine-3-carboxamide
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(C(=O)N(C)C)c1
InChIInChI=1S/C25H25ClN8O2/c1-6-36-22-17(14(3)34-24-20(13(2)32-34)23(28)30-12-31-24)8-19(26)18(9-27)21(22)15-7-16(11-29-10-15)25(35)33(4)5/h7-8,10-12,14H,6H2,1-5H3,(H2,28,30,31)
InChIKeyPXLODIDHFLAFLE-UHFFFAOYSA-N
XLogP4.01
TPSA135.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 165437094
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-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
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
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
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-(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
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
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
4-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-6-chloro-3-ethoxy-2-(5-methylsulfinyl-3-pyridinyl)benzonitrile
CID 130254575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1-c1cncc(C(=O)N(C)C)c1.
What is the InChIKey of 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?
The InChIKey is PXLODIDHFLAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O2/c1-6-36-22-17(14(3)34-24-20(13(2)32-34)23(28)30-12-31-24)8-19(26)18(9-27)21(22)15-7-16(11-29-10-15)25(35)33(4)5/h7-8,10-12,14H,6H2,1-5H3,(H2,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 504.98 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71509231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).