2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C21H28N6O2S — CID 16901156

IUPAC2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(C)cc3)c2n1
InChIInChI=1S/C21H28N6O2S/c1-14(2)11-23-19-17-12-24-27(20(17)26-21(25-19)30-4)10-9-22-18(28)13-29-16-7-5-15(3)6-8-16/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,28)(H,23,25,26)
InChIKeyIZIHTJLGGHGVLX-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.12
Rot. Bonds10

About 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16901156) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16901156
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(C)cc3)c2n1
InChIInChI=1S/C21H28N6O2S/c1-14(2)11-23-19-17-12-24-27(20(17)26-21(25-19)30-4)10-9-22-18(28)13-29-16-7-5-15(3)6-8-16/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,28)(H,23,25,26)
InChIKeyIZIHTJLGGHGVLX-UHFFFAOYSA-N
XLogP3.12
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16901156) is 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(C)cc3)c2n1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is IZIHTJLGGHGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-14(2)11-23-19-17-12-24-27(20(17)26-21(25-19)30-4)10-9-22-18(28)13-29-16-7-5-15(3)6-8-16/h5-8,12,14H,9-11,13H2,1-4H3,(H,22,28)(H,23,25,26).
What are the key properties of 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16901156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).