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

C23H24N6O2S — CID 135437043

IUPACN-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccccc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-31-18-11-9-17(10-12-18)29-21(24)20-15(2)27-28-22(20)26-23(29)32-14-19(30)25-13-16-7-5-4-6-8-16/h4-12,24H,3,13-14H2,1-2H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyJVULBEBIOCIPOL-DARPEHSRSA-N
MW448.55 g/mol
LogP3.34
Rot. Bonds8

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

N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135437043) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135437043
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccccc2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C23H24N6O2S/c1-3-31-18-11-9-17(10-12-18)29-21(24)20-15(2)27-28-22(20)26-23(29)32-14-19(30)25-13-16-7-5-4-6-8-16/h4-12,24H,3,13-14H2,1-2H3,(H,25,30)(H,27,28)/b24-21+
InChIKeyJVULBEBIOCIPOL-DARPEHSRSA-N
XLogP3.34
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135437043) is N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccccc2)n1-c1ccc(OCC)cc1.
What is the InChIKey of N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is JVULBEBIOCIPOL-DARPEHSRSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-3-31-18-11-9-17(10-12-18)29-21(24)20-15(2)27-28-22(20)26-23(29)32-14-19(30)25-13-16-7-5-4-6-8-16/h4-12,24H,3,13-14H2,1-2H3,(H,25,30)(H,27,28)/b24-21+.
What are the key properties of N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135437043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).