2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C19H22N6OS — CID 53190950

IUPAC2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1
InChIInChI=1S/C19H22N6OS/c1-13-4-3-5-14(10-13)11-20-19(26)17-21-16-15(12-24(2)23-16)18(22-17)25-6-8-27-9-7-25/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,26)
InChIKeyPJVGXZWEZLXDOO-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.15
Rot. Bonds4

About 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 53190950) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID53190950
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1
InChIInChI=1S/C19H22N6OS/c1-13-4-3-5-14(10-13)11-20-19(26)17-21-16-15(12-24(2)23-16)18(22-17)25-6-8-27-9-7-25/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,26)
InChIKeyPJVGXZWEZLXDOO-UHFFFAOYSA-N
XLogP2.15
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-methyl-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190943
2-methyl-4-piperidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 53190996
4-methyl-N-[(3-methylphenyl)methyl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 53169135
1-methyl-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 110691577
(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 118480871
N-[(3-methylphenyl)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109210191
N-[(3-methylphenyl)methyl]-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50847665
N-[(3-methylphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 110687973
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]-2-(3-methylphenyl)acetamide
CID 122353695
2-(4-acetylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109254741
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 53190950) is 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is Cc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1.
What is the InChIKey of 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is PJVGXZWEZLXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-4-3-5-14(10-13)11-20-19(26)17-21-16-15(12-24(2)23-16)18(22-17)25-6-8-27-9-7-25/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,26).
What are the key properties of 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-methylphenyl)methyl]-4-thiomorpholin-4-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53190950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).