3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

C26H28FN5O4 — CID 67220824

IUPAC3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(OCCN3CCOCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C26H28FN5O4/c1-33-20-5-2-18(3-6-20)17-32-25-24(26(30-32)35-15-12-31-10-13-34-14-11-31)23(8-9-29-25)36-22-7-4-19(28)16-21(22)27/h2-9,16H,10-15,17,28H2,1H3
InChIKeyHLKAMEYNTDMKAI-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.71
Rot. Bonds9

About 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (PubChem CID 67220824) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
PubChem CID67220824
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(OCCN3CCOCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C26H28FN5O4/c1-33-20-5-2-18(3-6-20)17-32-25-24(26(30-32)35-15-12-31-10-13-34-14-11-31)23(8-9-29-25)36-22-7-4-19(28)16-21(22)27/h2-9,16H,10-15,17,28H2,1H3
InChIKeyHLKAMEYNTDMKAI-UHFFFAOYSA-N
XLogP3.71
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 86615604
4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
CID 146432474
2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 69192268
4-(2-fluorophenoxy)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 141188425
4-(4-amino-2-fluorophenoxy)-7-methoxy-N-(2-morpholin-4-ylethyl)quinolin-6-amine
CID 155779576
N-[3-fluoro-4-[3-[4-(2-methoxyethyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 68513921
2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 22687397
potassium trifluoro-[5-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]boranuide
CID 113443476
4-N-[2-fluoro-2-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-2-morpholin-4-ylethyl]benzene-1,4-diamine
CID 68514137
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxypiperidine-1-carboxylate
CID 67221226
N-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 23153235

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (CID 67220824) is 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is COc1ccc(Cn2nc(OCCN3CCOCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.
What is the InChIKey of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The InChIKey is HLKAMEYNTDMKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-33-20-5-2-18(3-6-20)17-32-25-24(26(30-32)35-15-12-31-10-13-34-14-11-31)23(8-9-29-25)36-22-7-4-19(28)16-21(22)27/h2-9,16H,10-15,17,28H2,1H3.
What are the key properties of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline has a molecular weight of 493.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 67220824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).