N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide

C21H27FN6O2S — CID 16902335

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H27FN6O2S/c1-4-31-21-26-19(24-11-14(2)3)17-12-25-28(20(17)27-21)10-9-23-18(29)13-30-16-7-5-15(22)6-8-16/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyDCJDYYIZCZELJP-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.34
Rot. Bonds11

About N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide (PubChem CID 16902335) has the molecular formula C21H27FN6O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
PubChem CID16902335
Molecular FormulaC21H27FN6O2S
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1
InChIInChI=1S/C21H27FN6O2S/c1-4-31-21-26-19(24-11-14(2)3)17-12-25-28(20(17)27-21)10-9-23-18(29)13-30-16-7-5-15(22)6-8-16/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyDCJDYYIZCZELJP-UHFFFAOYSA-N
XLogP3.34
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide
CID 16902484
2-(4-methylphenoxy)-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901156
2-(4-fluorophenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903224
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902032
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 16902370
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 16902243
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
2-(4-chlorophenoxy)-N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902470
2-(4-propan-2-ylphenoxy)-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903222
4-tert-butyl-N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16902268
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 16902373
2-(2-methoxyphenoxy)-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904687

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide (CID 16902335) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)COc3ccc(F)cc3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is DCJDYYIZCZELJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2S/c1-4-31-21-26-19(24-11-14(2)3)17-12-25-28(20(17)27-21)10-9-23-18(29)13-30-16-7-5-15(22)6-8-16/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 16902335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).