1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C27H36N6O3 — CID 87653063

IUPAC1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=NOC(C)(C)C)CC3)c(C(=O)NCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C27H36N6O3/c1-6-33-25-22(17-30-33)24(31-19-9-11-20(12-10-19)32-36-27(2,3)4)23(16-28-25)26(34)29-15-18-7-13-21(35-5)14-8-18/h7-8,13-14,16-17,19H,6,9-12,15H2,1-5H3,(H,28,31)(H,29,34)/b32-20-
InChIKeyGDDRIDGMMJUMFF-RGXNXFOYSA-N
MW492.62 g/mol
LogP4.92
Rot. Bonds8

About 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87653063) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID87653063
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(=NOC(C)(C)C)CC3)c(C(=O)NCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C27H36N6O3/c1-6-33-25-22(17-30-33)24(31-19-9-11-20(12-10-19)32-36-27(2,3)4)23(16-28-25)26(34)29-15-18-7-13-21(35-5)14-8-18/h7-8,13-14,16-17,19H,6,9-12,15H2,1-5H3,(H,28,31)(H,29,34)/b32-20-
InChIKeyGDDRIDGMMJUMFF-RGXNXFOYSA-N
XLogP4.92
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87653063) is 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(=NOC(C)(C)C)CC3)c(C(=O)NCc3ccc(OC)cc3)cnc21.
What is the InChIKey of 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GDDRIDGMMJUMFF-RGXNXFOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-6-33-25-22(17-30-33)24(31-19-9-11-20(12-10-19)32-36-27(2,3)4)23(16-28-25)26(34)29-15-18-7-13-21(35-5)14-8-18/h7-8,13-14,16-17,19H,6,9-12,15H2,1-5H3,(H,28,31)(H,29,34)/b32-20-.
What are the key properties of 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-methoxyphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxyimino]cyclohexyl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87653063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).