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

C25H32N6O3 — CID 87751041

IUPACN-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2cnc3c(cnn3CC)c2NC2CCC(=NO)CC2)cc1
InChIInChI=1S/C25H32N6O3/c1-4-31-24-21(15-27-31)23(29-18-8-10-19(30-33)11-9-18)22(14-26-24)25(32)28-16(3)17-6-12-20(13-7-17)34-5-2/h6-7,12-16,18,33H,4-5,8-11H2,1-3H3,(H,26,29)(H,28,32)/b30-19-
InChIKeyHFXQFAGIADRKCN-FSGOGVSDSA-N
MW464.57 g/mol
LogP4.53
Rot. Bonds8

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

N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87751041) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID87751041
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC NameN-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2cnc3c(cnn3CC)c2NC2CCC(=NO)CC2)cc1
InChIInChI=1S/C25H32N6O3/c1-4-31-24-21(15-27-31)23(29-18-8-10-19(30-33)11-9-18)22(14-26-24)25(32)28-16(3)17-6-12-20(13-7-17)34-5-2/h6-7,12-16,18,33H,4-5,8-11H2,1-3H3,(H,26,29)(H,28,32)/b30-19-
InChIKeyHFXQFAGIADRKCN-FSGOGVSDSA-N
XLogP4.53
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-(cyclohexylamino)-N-[1-(4-ethoxyphenyl)ethyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247796
N-[1-(2,4-dimethylphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87751191
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11430270
4-(cyclohexylamino)-1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247480
1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87790704
N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87751067
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
N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247510
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-[(1S)-2-hydroxy-1-phenylethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69247536
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 N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87751041) is N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCOc1ccc(C(C)NC(=O)c2cnc3c(cnn3CC)c2NC2CCC(=NO)CC2)cc1.
What is the InChIKey of N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HFXQFAGIADRKCN-FSGOGVSDSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-4-31-24-21(15-27-31)23(29-18-8-10-19(30-33)11-9-18)22(14-26-24)25(32)28-16(3)17-6-12-20(13-7-17)34-5-2/h6-7,12-16,18,33H,4-5,8-11H2,1-3H3,(H,26,29)(H,28,32)/b30-19-.
What are the key properties of N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxyphenyl)ethyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87751041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).