3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide

C20H25ClN6O2 — CID 89420774

IUPAC3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC
InChIInChI=1S/C20H25ClN6O2/c1-10-13(6-7-16(28)23-4)18(29-5)14(8-15(10)21)12(3)27-20-17(11(2)26-27)19(22)24-9-25-20/h8-9,12H,6-7H2,1-5H3,(H,23,28)(H2,22,24,25)
InChIKeyUIZKSFVGVUNDFB-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide

3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide (PubChem CID 89420774) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide
PubChem CID89420774
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide
SMILESCNC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC
InChIInChI=1S/C20H25ClN6O2/c1-10-13(6-7-16(28)23-4)18(29-5)14(8-15(10)21)12(3)27-20-17(11(2)26-27)19(22)24-9-25-20/h8-9,12H,6-7H2,1-5H3,(H,23,28)(H2,22,24,25)
InChIKeyUIZKSFVGVUNDFB-UHFFFAOYSA-N
XLogP2.98
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide?
The IUPAC name of 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide (CID 89420774) is 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide.
What is the SMILES notation for 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide?
The canonical SMILES for 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide is CNC(=O)CCc1c(C)c(Cl)cc(C(C)n2nc(C)c3c(N)ncnc32)c1OC.
What is the InChIKey of 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide?
The InChIKey is UIZKSFVGVUNDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-10-13(6-7-16(28)23-4)18(29-5)14(8-15(10)21)12(3)27-20-17(11(2)26-27)19(22)24-9-25-20/h8-9,12H,6-7H2,1-5H3,(H,23,28)(H2,22,24,25).
What are the key properties of 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide?
3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide has a molecular weight of 416.91 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-methylpropanamide is sourced from PubChem (CID 89420774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).