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

C23H24N6O2S — CID 135476863

IUPACN-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H24N6O2S/c1-4-15-8-10-16(11-9-15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)17-6-5-7-18(12-17)31-3/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyPVOLATLLMJGAKA-DARPEHSRSA-N
MW448.55 g/mol
LogP3.84
Rot. Bonds7

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

N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135476863) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135476863
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H24N6O2S/c1-4-15-8-10-16(11-9-15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)17-6-5-7-18(12-17)31-3/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyPVOLATLLMJGAKA-DARPEHSRSA-N
XLogP3.84
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135476863) is N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)Nc2ccc(CC)cc2)n1-c1cccc(OC)c1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is PVOLATLLMJGAKA-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-4-15-8-10-16(11-9-15)25-19(30)13-32-23-26-22-20(14(2)27-28-22)21(24)29(23)17-6-5-7-18(12-17)31-3/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135476863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).