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

C24H26N6O2S — CID 135471686

IUPAC2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C24H26N6O2S/c1-4-16-6-8-17(9-7-16)26-20(31)14-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-10-12-19(13-11-18)32-5-2/h6-13,25H,4-5,14H2,1-3H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyHITVSOBNVYORJD-YYDJUVGSSA-N
MW462.58 g/mol
LogP4.23
Rot. Bonds8

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

2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 135471686) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID135471686
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C24H26N6O2S/c1-4-16-6-8-17(9-7-16)26-20(31)14-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-10-12-19(13-11-18)32-5-2/h6-13,25H,4-5,14H2,1-3H3,(H,26,31)(H,28,29)/b25-22+
InChIKeyHITVSOBNVYORJD-YYDJUVGSSA-N
XLogP4.23
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 135471686) is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1ccc(OCC)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is HITVSOBNVYORJD-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-4-16-6-8-17(9-7-16)26-20(31)14-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-10-12-19(13-11-18)32-5-2/h6-13,25H,4-5,14H2,1-3H3,(H,26,31)(H,28,29)/b25-22+.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 135471686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).