N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C25H32N6O2 — CID 87751191

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=NO)CC3)c(C(=O)NC(C)c3ccc(C)cc3C)cnc21
InChIInChI=1S/C25H32N6O2/c1-5-31-24-21(14-27-31)23(29-18-7-9-19(30-33)10-8-18)22(13-26-24)25(32)28-17(4)20-11-6-15(2)12-16(20)3/h6,11-14,17-18,33H,5,7-10H2,1-4H3,(H,26,29)(H,28,32)/b30-19-
InChIKeyKIIGJEPIDISDPG-FSGOGVSDSA-N
MW448.57 g/mol
LogP4.74
Rot. Bonds6

About N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87751191) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID87751191
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=NO)CC3)c(C(=O)NC(C)c3ccc(C)cc3C)cnc21
InChIInChI=1S/C25H32N6O2/c1-5-31-24-21(14-27-31)23(29-18-7-9-19(30-33)10-8-18)22(13-26-24)25(32)28-17(4)20-11-6-15(2)12-16(20)3/h6,11-14,17-18,33H,5,7-10H2,1-4H3,(H,26,29)(H,28,32)/b30-19-
InChIKeyKIIGJEPIDISDPG-FSGOGVSDSA-N
XLogP4.74
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87751041
N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87751067
4-[(1-carbamoylpiperidin-4-yl)amino]-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247595
N-[1-(4-chloro-2-fluorophenyl)ethyl]-1-ethyl-4-[(4-nitrosocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 91334039
N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246134
4-(cyclohexylamino)-1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247480
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11430270
4-(cyclohexylamino)-N-[1-(4-ethoxyphenyl)ethyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247796
1-ethyl-4-[(4-oxocyclohexyl)amino]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247432
1-ethyl-4-[(4-nitrosocyclohexyl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 91085025
4-[(1-carbamoylpiperidin-4-yl)amino]-1-ethyl-N-[(1R)-1-(2,4,6-trimethylphenyl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247965
N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246820

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87751191) is N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(=NO)CC3)c(C(=O)NC(C)c3ccc(C)cc3C)cnc21.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KIIGJEPIDISDPG-FSGOGVSDSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-5-31-24-21(14-27-31)23(29-18-7-9-19(30-33)10-8-18)22(13-26-24)25(32)28-17(4)20-11-6-15(2)12-16(20)3/h6,11-14,17-18,33H,5,7-10H2,1-4H3,(H,26,29)(H,28,32)/b30-19-.
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87751191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).