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

C22H30N6O2S — CID 135485422

IUPAC2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CCC)CCC)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H30N6O2S/c1-5-12-27(13-6-2)18(29)14-31-22-24-21-19(15(4)25-26-21)20(23)28(22)16-8-10-17(11-9-16)30-7-3/h8-11,23H,5-7,12-14H2,1-4H3,(H,25,26)/b23-20+
InChIKeyHUZWMXCKPIMERP-BSYVCWPDSA-N
MW442.59 g/mol
LogP3.68
Rot. Bonds10

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

2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide (PubChem CID 135485422) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide
PubChem CID135485422
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CCC)CCC)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H30N6O2S/c1-5-12-27(13-6-2)18(29)14-31-22-24-21-19(15(4)25-26-21)20(23)28(22)16-8-10-17(11-9-16)30-7-3/h8-11,23H,5-7,12-14H2,1-4H3,(H,25,26)/b23-20+
InChIKeyHUZWMXCKPIMERP-BSYVCWPDSA-N
XLogP3.68
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(3-methoxyphenyl)acetamide
CID 135542624
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
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
N-Benzyl-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135437043
2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-(4-ethylphenyl)acetamide
CID 135471686
N-(4-Ethylphenyl)-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 135476863
N-(2-ethylphenyl)-2-{[4-imino-5-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498228
N-cyclohexyl-2-{[4-imino-5-(3-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135498979
N-(sec-butyl)-2-{[5-(4-ethoxyphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135516269
N-(sec-butyl)-2-{[4-imino-5-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 135530984
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135405880
2-[4-amino-5-(2-ethoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 135416599

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,N-dipropylacetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide (CID 135485422) is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N(CCC)CCC)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,N-dipropylacetamide?
The InChIKey is HUZWMXCKPIMERP-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-5-12-27(13-6-2)18(29)14-31-22-24-21-19(15(4)25-26-21)20(23)28(22)16-8-10-17(11-9-16)30-7-3/h8-11,23H,5-7,12-14H2,1-4H3,(H,25,26)/b23-20+.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide?
2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-dipropylacetamide has a molecular weight of 442.59 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 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,N-dipropylacetamide is sourced from PubChem (CID 135485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).