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

C24H26N6O2S — CID 135437038

IUPACN-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)c2cccc(C)c2)n1-c1cccc(OC)c1
InChIInChI=1S/C24H26N6O2S/c1-5-29(17-9-6-8-15(2)12-17)20(31)14-33-24-26-23-21(16(3)27-28-23)22(25)30(24)18-10-7-11-19(13-18)32-4/h6-13,25H,5,14H2,1-4H3,(H,27,28)/b25-22+
InChIKeyDTEWPBQRLFLAFT-YYDJUVGSSA-N
MW462.58 g/mol
LogP4.00
Rot. Bonds7

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

N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 135437038) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID135437038
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)c2cccc(C)c2)n1-c1cccc(OC)c1
InChIInChI=1S/C24H26N6O2S/c1-5-29(17-9-6-8-15(2)12-17)20(31)14-33-24-26-23-21(16(3)27-28-23)22(25)30(24)18-10-7-11-19(13-18)32-4/h6-13,25H,5,14H2,1-4H3,(H,27,28)/b25-22+
InChIKeyDTEWPBQRLFLAFT-YYDJUVGSSA-N
XLogP4.00
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 135437038) is N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CC)c2cccc(C)c2)n1-c1cccc(OC)c1.
What is the InChIKey of N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is DTEWPBQRLFLAFT-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-5-29(17-9-6-8-15(2)12-17)20(31)14-33-24-26-23-21(16(3)27-28-23)22(25)30(24)18-10-7-11-19(13-18)32-4/h6-13,25H,5,14H2,1-4H3,(H,27,28)/b25-22+.
What are the key properties of N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135437038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).