methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate

C22H26ClN5O4 — CID 139920790

IUPACmethyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCC(=O)OC)cnc21
InChIInChI=1S/C22H26ClN5O4/c1-4-28-21-15(13-27-28)20(25-11-14-7-8-18(31-2)17(23)10-14)16(12-26-21)22(30)24-9-5-6-19(29)32-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,24,30)(H,25,26)
InChIKeySPJBLVQUWQPHEE-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.41
Rot. Bonds10

About methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate

methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate (PubChem CID 139920790) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate
PubChem CID139920790
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Namemethyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCC(=O)OC)cnc21
InChIInChI=1S/C22H26ClN5O4/c1-4-28-21-15(13-27-28)20(25-11-14-7-8-18(31-2)17(23)10-14)16(12-26-21)22(30)24-9-5-6-19(29)32-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,24,30)(H,25,26)
InChIKeySPJBLVQUWQPHEE-UHFFFAOYSA-N
XLogP3.41
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate with MolForge

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(3-hydroxypropyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239856
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239271
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348812
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-phenacylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348804
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(1-pyridin-2-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238621
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239923
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 20703348
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 20703457
1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone
CID 20703435
1-ethyl-4-(4-methoxybutylamino)-N-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238003
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
methyl 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate
CID 20703429

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate (CID 139920790) is methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCC(=O)OC)cnc21.
What is the InChIKey of methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate?
The InChIKey is SPJBLVQUWQPHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-4-28-21-15(13-27-28)20(25-11-14-7-8-18(31-2)17(23)10-14)16(12-26-21)22(30)24-9-5-6-19(29)32-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,24,30)(H,25,26).
What are the key properties of methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate?
methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate has a molecular weight of 459.93 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate is sourced from PubChem (CID 139920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).