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

C20H26N6OS — CID 16901089

IUPAC4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C20H26N6OS/c1-13(2)11-22-17-16-12-23-26(18(16)25-20(24-17)28-4)10-9-21-19(27)15-7-5-14(3)6-8-15/h5-8,12-13H,9-11H2,1-4H3,(H,21,27)(H,22,24,25)
InChIKeyAQKSMKBTCNICRA-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.35
Rot. Bonds8

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

4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16901089) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16901089
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C)cc3)c2n1
InChIInChI=1S/C20H26N6OS/c1-13(2)11-22-17-16-12-23-26(18(16)25-20(24-17)28-4)10-9-21-19(27)15-7-5-14(3)6-8-15/h5-8,12-13H,9-11H2,1-4H3,(H,21,27)(H,22,24,25)
InChIKeyAQKSMKBTCNICRA-UHFFFAOYSA-N
XLogP3.35
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16901089) is 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccc(C)cc3)c2n1.
What is the InChIKey of 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is AQKSMKBTCNICRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-13(2)11-22-17-16-12-23-26(18(16)25-20(24-17)28-4)10-9-21-19(27)15-7-5-14(3)6-8-15/h5-8,12-13H,9-11H2,1-4H3,(H,21,27)(H,22,24,25).
What are the key properties of 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 398.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16901089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).