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

C14H22N6OS — CID 16901061

IUPACN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(C)=O)c2n1
InChIInChI=1S/C14H22N6OS/c1-9(2)7-16-12-11-8-17-20(6-5-15-10(3)21)13(11)19-14(18-12)22-4/h8-9H,5-7H2,1-4H3,(H,15,21)(H,16,18,19)
InChIKeyAWFDGMPGSAALJJ-UHFFFAOYSA-N
MW322.44 g/mol
LogP1.75
Rot. Bonds7

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

N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16901061) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID16901061
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC NameN-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(C)=O)c2n1
InChIInChI=1S/C14H22N6OS/c1-9(2)7-16-12-11-8-17-20(6-5-15-10(3)21)13(11)19-14(18-12)22-4/h8-9H,5-7H2,1-4H3,(H,15,21)(H,16,18,19)
InChIKeyAWFDGMPGSAALJJ-UHFFFAOYSA-N
XLogP1.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16901061) is N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CSc1nc(NCC(C)C)c2cnn(CCNC(C)=O)c2n1.
What is the InChIKey of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is AWFDGMPGSAALJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-9(2)7-16-12-11-8-17-20(6-5-15-10(3)21)13(11)19-14(18-12)22-4/h8-9H,5-7H2,1-4H3,(H,15,21)(H,16,18,19).
What are the key properties of N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 322.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16901061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).