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

C22H22N6O3S — CID 135405880

IUPAC2-[[4-imino-5-(4-methoxyphenyl)-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-c1ccc(OC)cc1
InChIInChI=1S/C22H22N6O3S/c1-13-19-20(23)28(14-8-10-15(30-2)11-9-14)22(25-21(19)27-26-13)32-12-18(29)24-16-6-4-5-7-17(16)31-3/h4-11,23H,12H2,1-3H3,(H,24,29)(H,26,27)/b23-20+
InChIKeyVULMYNKDOXJHMB-BSYVCWPDSA-N
MW450.52 g/mol
LogP3.28
Rot. Bonds7

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

2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 135405880) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID135405880
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-[[4-imino-5-(4-methoxyphenyl)-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-c1ccc(OC)cc1
InChIInChI=1S/C22H22N6O3S/c1-13-19-20(23)28(14-8-10-15(30-2)11-9-14)22(25-21(19)27-26-13)32-12-18(29)24-16-6-4-5-7-17(16)31-3/h4-11,23H,12H2,1-3H3,(H,24,29)(H,26,27)/b23-20+
InChIKeyVULMYNKDOXJHMB-BSYVCWPDSA-N
XLogP3.28
TPSA117.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 135405880) is 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-imino-5-(4-methoxyphenyl)-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-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is VULMYNKDOXJHMB-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-13-19-20(23)28(14-8-10-15(30-2)11-9-14)22(25-21(19)27-26-13)32-12-18(29)24-16-6-4-5-7-17(16)31-3/h4-11,23H,12H2,1-3H3,(H,24,29)(H,26,27)/b23-20+.
What are the key properties of 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 135405880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).