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

C18H21ClN6OS — CID 16900819

IUPAC3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyAJHQXBFUZQJWCD-UHFFFAOYSA-N
MW404.93 g/mol
LogP3.45
Rot. Bonds8

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

3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900819) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900819
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24)
InChIKeyAJHQXBFUZQJWCD-UHFFFAOYSA-N
XLogP3.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[2-[4-(2-methylpropylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903476
3-bromo-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903179
3-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904498
3,4-difluoro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903183
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-fluorobenzamide
CID 16901989
4-chloro-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901407
3-nitro-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904362
3-(2-chlorophenyl)-5-methyl-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 16900888
4-chloro-3-nitro-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904368
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600
3,4-dimethoxy-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903165
2-methoxy-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16900786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900819) is 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is AJHQXBFUZQJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-3-7-20-15-14-11-22-25(16(14)24-18(23-15)27-2)9-8-21-17(26)12-5-4-6-13(19)10-12/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,26)(H,20,23,24).
What are the key properties of 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 404.93 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).