2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C21H26Cl2N6O2S — CID 16904383

IUPAC2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N6O2S/c1-4-7-25-19-15-11-26-29(20(15)28-21(27-19)32-13(2)3)9-8-24-18(30)12-31-17-6-5-14(22)10-16(17)23/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyKLKFMKAZGWGUHN-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.65
Rot. Bonds11

About 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16904383) has the molecular formula C21H26Cl2N6O2S and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16904383
Molecular FormulaC21H26Cl2N6O2S
Molecular Weight497.45 g/mol
Exact Mass496.12
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H26Cl2N6O2S/c1-4-7-25-19-15-11-26-29(20(15)28-21(27-19)32-13(2)3)9-8-24-18(30)12-31-17-6-5-14(22)10-16(17)23/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,24,30)(H,25,27,28)
InChIKeyKLKFMKAZGWGUHN-UHFFFAOYSA-N
XLogP4.65
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903211
2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905262
2-(2,4-dichlorophenoxy)-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905117
2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904804
N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 16904984
2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904687
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904384
2-methoxy-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900786
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902470
3-cyclohexyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904312
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16904383) is 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is KLKFMKAZGWGUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O2S/c1-4-7-25-19-15-11-26-29(20(15)28-21(27-19)32-13(2)3)9-8-24-18(30)12-31-17-6-5-14(22)10-16(17)23/h5-6,10-11,13H,4,7-9,12H2,1-3H3,(H,24,30)(H,25,27,28).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 497.45 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16904383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).