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

C24H30N6O3S — CID 69007189

IUPAC4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C24H30N6O3S/c1-3-30-23-19(14-27-30)22(28-21-11-16-4-7-17(21)10-16)20(13-25-23)24(31)26-12-15-5-8-18(9-6-15)29-34(2,32)33/h5-6,8-9,13-14,16-17,21,29H,3-4,7,10-12H2,1-2H3,(H,25,28)(H,26,31)/t16-,17+,21-/m0/s1
InChIKeyQIYTXIQJVXKHFO-FVJLSDCUSA-N
MW482.61 g/mol
LogP3.35
Rot. Bonds8

About 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

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 (PubChem CID 69007189) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69007189
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21
InChIInChI=1S/C24H30N6O3S/c1-3-30-23-19(14-27-30)22(28-21-11-16-4-7-17(21)10-16)20(13-25-23)24(31)26-12-15-5-8-18(9-6-15)29-34(2,32)33/h5-6,8-9,13-14,16-17,21,29H,3-4,7,10-12H2,1-2H3,(H,25,28)(H,26,31)/t16-,17+,21-/m0/s1
InChIKeyQIYTXIQJVXKHFO-FVJLSDCUSA-N
XLogP3.35
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011668
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006041
1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]-4-[(4-methylcyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69012415
4-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006827
4-(cyclohexylamino)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011671
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-acetylpiperidin-4-yl)amino]-1-ethyl-N-[(3-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006000
N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 58629456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cnc21.
What is the InChIKey of 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?
The InChIKey is QIYTXIQJVXKHFO-FVJLSDCUSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-3-30-23-19(14-27-30)22(28-21-11-16-4-7-17(21)10-16)20(13-25-23)24(31)26-12-15-5-8-18(9-6-15)29-34(2,32)33/h5-6,8-9,13-14,16-17,21,29H,3-4,7,10-12H2,1-2H3,(H,25,28)(H,26,31)/t16-,17+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 482.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69007189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).