2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C22H28N6O2S — CID 135462678

IUPAC2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N2CCC(C)CC2)n1-c1ccccc1OCC
InChIInChI=1S/C22H28N6O2S/c1-4-30-17-8-6-5-7-16(17)28-20(23)19-15(3)25-26-21(19)24-22(28)31-13-18(29)27-11-9-14(2)10-12-27/h5-8,14,23H,4,9-13H2,1-3H3,(H,25,26)/b23-20+
InChIKeyYHTBTOQCATXMSI-BSYVCWPDSA-N
MW440.57 g/mol
LogP3.29
Rot. Bonds6

About 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 135462678) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID135462678
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N2CCC(C)CC2)n1-c1ccccc1OCC
InChIInChI=1S/C22H28N6O2S/c1-4-30-17-8-6-5-7-16(17)28-20(23)19-15(3)25-26-21(19)24-22(28)31-13-18(29)27-11-9-14(2)10-12-27/h5-8,14,23H,4,9-13H2,1-3H3,(H,25,26)/b23-20+
InChIKeyYHTBTOQCATXMSI-BSYVCWPDSA-N
XLogP3.29
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

N-butan-2-yl-2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135475108
3-(2-ethoxyphenyl)-6-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5045851
2-[[5-(2,5-dimethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 135516339
2-[[5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4801493
(2S)-2-[[5-(2-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 136754572
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 26575522
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1150392
2-[[4-imino-5-(4-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 135498226
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4804005
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 31680063
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 135462678) is 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)N2CCC(C)CC2)n1-c1ccccc1OCC.
What is the InChIKey of 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is YHTBTOQCATXMSI-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-4-30-17-8-6-5-7-16(17)28-20(23)19-15(3)25-26-21(19)24-22(28)31-13-18(29)27-11-9-14(2)10-12-27/h5-8,14,23H,4,9-13H2,1-3H3,(H,25,26)/b23-20+.
What are the key properties of 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 440.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 135462678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).