N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C22H26N6O2 — CID 58629456

IUPACN-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCNC3=O)c(C(=O)NCc3ccccc3)cnc21
InChIInChI=1S/C22H26N6O2/c1-2-28-20-16(14-26-28)19(27-18-10-6-7-11-23-22(18)30)17(13-24-20)21(29)25-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,18H,2,6-7,10-12H2,1H3,(H,23,30)(H,24,27)(H,25,29)
InChIKeyOBITUHLQEYATOX-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.46
Rot. Bonds6

About N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 58629456) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID58629456
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCCCNC3=O)c(C(=O)NCc3ccccc3)cnc21
InChIInChI=1S/C22H26N6O2/c1-2-28-20-16(14-26-28)19(27-18-10-6-7-11-23-22(18)30)17(13-24-20)21(29)25-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,18H,2,6-7,10-12H2,1H3,(H,23,30)(H,24,27)(H,25,29)
InChIKeyOBITUHLQEYATOX-UHFFFAOYSA-N
XLogP2.46
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Related Compounds

N-benzyl-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 139920791
methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
CID 58629399
4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238639
N-benzyl-4-chloro-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 59854949
4-(cyclohexylamino)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011671
N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 142872842
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011668
4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11518896
4-(cyclohexylamino)-1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247480
4-(cyclohexylamino)-1-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247536
4-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-N-[(3-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006000

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 58629456) is N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCCCNC3=O)c(C(=O)NCc3ccccc3)cnc21.
What is the InChIKey of N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OBITUHLQEYATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-28-20-16(14-26-28)19(27-18-10-6-7-11-23-22(18)30)17(13-24-20)21(29)25-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,18H,2,6-7,10-12H2,1H3,(H,23,30)(H,24,27)(H,25,29).
What are the key properties of N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 58629456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).