2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

C21H26N6O2S — CID 135497551

IUPAC2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N2CCOCC2)n1-c1ccccc1C
InChIInChI=1S/C21H26N6O2S/c1-4-16(20(28)26-9-11-29-12-10-26)30-21-23-19-17(14(3)24-25-19)18(22)27(21)15-8-6-5-7-13(15)2/h5-8,16,22H,4,9-12H2,1-3H3,(H,24,25)/b22-18+
InChIKeyIELUMLYBJFLCRB-RELWKKBWSA-N
MW426.55 g/mol
LogP2.57
Rot. Bonds5

About 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 135497551) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
PubChem CID135497551
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N2CCOCC2)n1-c1ccccc1C
InChIInChI=1S/C21H26N6O2S/c1-4-16(20(28)26-9-11-29-12-10-26)30-21-23-19-17(14(3)24-25-19)18(22)27(21)15-8-6-5-7-13(15)2/h5-8,16,22H,4,9-12H2,1-3H3,(H,24,25)/b22-18+
InChIKeyIELUMLYBJFLCRB-RELWKKBWSA-N
XLogP2.57
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 135497551) is 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N2CCOCC2)n1-c1ccccc1C.
What is the InChIKey of 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is IELUMLYBJFLCRB-RELWKKBWSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-4-16(20(28)26-9-11-29-12-10-26)30-21-23-19-17(14(3)24-25-19)18(22)27(21)15-8-6-5-7-13(15)2/h5-8,16,22H,4,9-12H2,1-3H3,(H,24,25)/b22-18+.
What are the key properties of 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?
2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 426.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-3-methyl-5-(2-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 135497551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).