2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C21H19ClN6O2S — CID 135407486

IUPAC2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OC)n1-c1ccccc1Cl
InChIInChI=1S/C21H19ClN6O2S/c1-12-18-19(23)28(15-9-5-3-7-13(15)22)21(25-20(18)27-26-12)31-11-17(29)24-14-8-4-6-10-16(14)30-2/h3-10,23H,11H2,1-2H3,(H,24,29)(H,26,27)/b23-19+
InChIKeySZGHGIPPIQNLBT-FCDQGJHFSA-N
MW454.94 g/mol
LogP3.93
Rot. Bonds6

About 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 135407486) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID135407486
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OC)n1-c1ccccc1Cl
InChIInChI=1S/C21H19ClN6O2S/c1-12-18-19(23)28(15-9-5-3-7-13(15)22)21(25-20(18)27-26-12)31-11-17(29)24-14-8-4-6-10-16(14)30-2/h3-10,23H,11H2,1-2H3,(H,24,29)(H,26,27)/b23-19+
InChIKeySZGHGIPPIQNLBT-FCDQGJHFSA-N
XLogP3.93
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 135407486) is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccccc2OC)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is SZGHGIPPIQNLBT-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-12-18-19(23)28(15-9-5-3-7-13(15)22)21(25-20(18)27-26-12)31-11-17(29)24-14-8-4-6-10-16(14)30-2/h3-10,23H,11H2,1-2H3,(H,24,29)(H,26,27)/b23-19+.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135407486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).