2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide

C21H29N7O5S — CID 123240745

IUPAC2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC(CC(N)=O)(CC(N)=O)ON3)cnc21
InChIInChI=1S/C21H29N7O5S/c1-3-28-20-18(12(2)26-28)19(25-13-4-6-34(31,32)7-5-13)14(11-24-20)15-8-21(33-27-15,9-16(22)29)10-17(23)30/h8,11,13,27H,3-7,9-10H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,25)
InChIKeyNOLYOIFOQXCGCS-UHFFFAOYSA-N
MW491.57 g/mol
LogP0.11
Rot. Bonds8

About 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide

2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide (PubChem CID 123240745) has the molecular formula C21H29N7O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
PubChem CID123240745
Molecular FormulaC21H29N7O5S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
SMILESCCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC(CC(N)=O)(CC(N)=O)ON3)cnc21
InChIInChI=1S/C21H29N7O5S/c1-3-28-20-18(12(2)26-28)19(25-13-4-6-34(31,32)7-5-13)14(11-24-20)15-8-21(33-27-15,9-16(22)29)10-17(23)30/h8,11,13,27H,3-7,9-10H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,25)
InChIKeyNOLYOIFOQXCGCS-UHFFFAOYSA-N
XLogP0.11
TPSA184.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide with MolForge

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Related Compounds

3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
CID 91577933
2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
CID 123808585
3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123883351
4-[[1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90869913
2-[5-(2-amino-2-oxoethyl)-3-[4-(cyclohexylamino)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-4H-1,2-oxazol-5-yl]acetamide
CID 67221365
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91347065
4-[[5-[5,5-bis[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123649175
4-[[5-[5,5-bis(hydroxymethyl)-2H-1,2-oxazol-3-yl]-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 123948874
methyl 3-[4-(cyclopentylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylate
CID 91072492
N-(1,1-dioxothian-4-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-amine
CID 142701372
N-cyclopropyl-1,3-dimethyl-5-(1-oxa-2-azaspiro[4.5]dec-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 90818486
N-[7-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-en-2-yl]propanamide
CID 66732665

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide?
The IUPAC name of 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide (CID 123240745) is 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide is CCn1nc(C)c2c(NC3CCS(=O)(=O)CC3)c(C3=CC(CC(N)=O)(CC(N)=O)ON3)cnc21.
What is the InChIKey of 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide?
The InChIKey is NOLYOIFOQXCGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O5S/c1-3-28-20-18(12(2)26-28)19(25-13-4-6-34(31,32)7-5-13)14(11-24-20)15-8-21(33-27-15,9-16(22)29)10-17(23)30/h8,11,13,27H,3-7,9-10H2,1-2H3,(H2,22,29)(H2,23,30)(H,24,25).
What are the key properties of 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide?
2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 123240745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).