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

C13H20N6OS — CID 16900767

IUPACN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(C)=O
InChIInChI=1S/C13H20N6OS/c1-4-5-15-11-10-8-16-19(7-6-14-9(2)20)12(10)18-13(17-11)21-3/h8H,4-7H2,1-3H3,(H,14,20)(H,15,17,18)
InChIKeyBKXSEKNDNMEEPW-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.51
Rot. Bonds7

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

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16900767) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16900767
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(C)=O
InChIInChI=1S/C13H20N6OS/c1-4-5-15-11-10-8-16-19(7-6-14-9(2)20)12(10)18-13(17-11)21-3/h8H,4-7H2,1-3H3,(H,14,20)(H,15,17,18)
InChIKeyBKXSEKNDNMEEPW-UHFFFAOYSA-N
XLogP1.51
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16900767) is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCCNc1nc(SC)nc2c1cnn2CCNC(C)=O.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is BKXSEKNDNMEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-4-5-15-11-10-8-16-19(7-6-14-9(2)20)12(10)18-13(17-11)21-3/h8H,4-7H2,1-3H3,(H,14,20)(H,15,17,18).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 308.41 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16900767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).