tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate

C26H26N4O3 — CID 166117198

IUPACtert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc3nn(-c4ccc(C=O)cc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-24-23(22)15-30(29-24)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32)
InChIKeyPBFJCCOITNDBGQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166117198) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166117198
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Nametert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ccnc3nn(-c4ccc(C=O)cc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-24-23(22)15-30(29-24)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32)
InChIKeyPBFJCCOITNDBGQ-UHFFFAOYSA-N
XLogP5.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
CID 166116899
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117401
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[(6-formylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 155167684
tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 167327344
tert-butyl N-[[4-[2-[[5-ethyl-1-(3-ethylpentyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate
CID 123374065
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
CID 140632383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate (CID 166117198) is tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ccnc3nn(-c4ccc(C=O)cc4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is PBFJCCOITNDBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-13-19(7-8-20(17)14-28-25(32)33-26(2,3)4)22-11-12-27-24-23(22)15-30(29-24)21-9-5-18(16-31)6-10-21/h5-13,15-16H,14H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166117198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).