2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C23H32N6O3S — CID 16904687

IUPAC2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1OCC(=O)NCCn1ncc2c(NCC(C)C)nc(SC(C)C)nc21
InChIInChI=1S/C23H32N6O3S/c1-15(2)12-25-21-17-13-26-29(22(17)28-23(27-21)33-16(3)4)11-10-24-20(30)14-32-19-9-7-6-8-18(19)31-5/h6-9,13,15-16H,10-12,14H2,1-5H3,(H,24,30)(H,25,27,28)
InChIKeyAASXRGQSOHPEQV-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.60
Rot. Bonds12

About 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16904687) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16904687
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1OCC(=O)NCCn1ncc2c(NCC(C)C)nc(SC(C)C)nc21
InChIInChI=1S/C23H32N6O3S/c1-15(2)12-25-21-17-13-26-29(22(17)28-23(27-21)33-16(3)4)11-10-24-20(30)14-32-19-9-7-6-8-18(19)31-5/h6-9,13,15-16H,10-12,14H2,1-5H3,(H,24,30)(H,25,27,28)
InChIKeyAASXRGQSOHPEQV-UHFFFAOYSA-N
XLogP3.60
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904642
3-methyl-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 16904601
N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-diphenylpropanamide
CID 16904712
2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901156
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904846
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902335
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904383
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910
4-ethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904633
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 16904984
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 16904852
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16904845

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16904687) is 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is COc1ccccc1OCC(=O)NCCn1ncc2c(NCC(C)C)nc(SC(C)C)nc21.
What is the InChIKey of 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is AASXRGQSOHPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-15(2)12-25-21-17-13-26-29(22(17)28-23(27-21)33-16(3)4)11-10-24-20(30)14-32-19-9-7-6-8-18(19)31-5/h6-9,13,15-16H,10-12,14H2,1-5H3,(H,24,30)(H,25,27,28).
What are the key properties of 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16904687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).