2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C20H26N6OS2 — CID 16900867

IUPAC2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)CSCc1ccccc1
InChIInChI=1S/C20H26N6OS2/c1-3-9-22-18-16-12-23-26(19(16)25-20(24-18)28-2)11-10-21-17(27)14-29-13-15-7-5-4-6-8-15/h4-8,12H,3,9-11,13-14H2,1-2H3,(H,21,27)(H,22,24,25)
InChIKeyJLIZPYPVDOOOEZ-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.42
Rot. Bonds11

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

2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16900867) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16900867
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Name2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)CSCc1ccccc1
InChIInChI=1S/C20H26N6OS2/c1-3-9-22-18-16-12-23-26(19(16)25-20(24-18)28-2)11-10-21-17(27)14-29-13-15-7-5-4-6-8-15/h4-8,12H,3,9-11,13-14H2,1-2H3,(H,21,27)(H,22,24,25)
InChIKeyJLIZPYPVDOOOEZ-UHFFFAOYSA-N
XLogP3.42
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
CID 16900880
2-methoxy-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900786
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
ethyl 2-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-2-oxoacetate
CID 16900908
3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900819
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]adamantane-1-carboxamide
CID 16900784
2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905276
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 16901941
2-phenoxy-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16904384

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16900867) is 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is JLIZPYPVDOOOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-3-9-22-18-16-12-23-26(19(16)25-20(24-18)28-2)11-10-21-17(27)14-29-13-15-7-5-4-6-8-15/h4-8,12H,3,9-11,13-14H2,1-2H3,(H,21,27)(H,22,24,25).
What are the key properties of 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16900867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).