4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H26N6O3S — CID 69011668

IUPAC4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC3)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C21H26N6O3S/c1-3-27-20-17(13-24-27)19(25-15-5-4-6-15)18(12-22-20)21(28)23-11-14-7-9-16(10-8-14)26-31(2,29)30/h7-10,12-13,15,26H,3-6,11H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyXWEKUXAINAGWMO-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.72
Rot. Bonds8

About 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69011668) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69011668
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC3)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C21H26N6O3S/c1-3-27-20-17(13-24-27)19(25-15-5-4-6-15)18(12-22-20)21(28)23-11-14-7-9-16(10-8-14)26-31(2,29)30/h7-10,12-13,15,26H,3-6,11H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyXWEKUXAINAGWMO-UHFFFAOYSA-N
XLogP2.72
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]-4-[(4-methylcyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69012415
4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007189
4-(cyclohexylamino)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011671
4-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006827
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 58629399
1-ethyl-N-[4-(methylsulfonylmethyl)phenyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69010492
1-ethyl-4-[(4-methoxyiminocyclohexyl)amino]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87654004
N-[(3,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90978810
4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11598296
N-benzyl-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 139920791
1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87653063

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69011668) is 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC3)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21.
What is the InChIKey of 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XWEKUXAINAGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-3-27-20-17(13-24-27)19(25-15-5-4-6-15)18(12-22-20)21(28)23-11-14-7-9-16(10-8-14)26-31(2,29)30/h7-10,12-13,15,26H,3-6,11H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69011668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).