4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline

C28H39BN6 — CID 143263195

IUPAC4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline
SMILESCC.CC1(C)CB(c2ccc(N)cc2)CC1(C)C.Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C14H22BN.C12H11N5.C2H6/c1-13(2)9-15(10-14(13,3)4)11-5-7-12(16)8-6-11;13-8-3-1-7(2-4-8)9-5-6-15-12-10(9)11(14)16-17-12;1-2/h5-8H,9-10,16H2,1-4H3;1-6H,13H2,(H3,14,15,16,17);1-2H3
InChIKeyAMADCQJZCHPXJK-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.85
Rot. Bonds2

About 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline

4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline (PubChem CID 143263195) has the molecular formula C28H39BN6 and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline
PubChem CID143263195
Molecular FormulaC28H39BN6
Molecular Weight470.47 g/mol
Exact Mass470.33
IUPAC Name4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline
SMILESCC.CC1(C)CB(c2ccc(N)cc2)CC1(C)C.Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1
InChIInChI=1S/C14H22BN.C12H11N5.C2H6/c1-13(2)9-15(10-14(13,3)4)11-5-7-12(16)8-6-11;13-8-3-1-7(2-4-8)9-5-6-15-12-10(9)11(14)16-17-12;1-2/h5-8H,9-10,16H2,1-4H3;1-6H,13H2,(H3,14,15,16,17);1-2H3
InChIKeyAMADCQJZCHPXJK-UHFFFAOYSA-N
XLogP5.85
TPSA119.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline?
The IUPAC name of 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline (CID 143263195) is 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline.
What is the SMILES notation for 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline?
The canonical SMILES for 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline is CC.CC1(C)CB(c2ccc(N)cc2)CC1(C)C.Nc1ccc(-c2ccnc3n[nH]c(N)c23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline?
The InChIKey is AMADCQJZCHPXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN.C12H11N5.C2H6/c1-13(2)9-15(10-14(13,3)4)11-5-7-12(16)8-6-11;13-8-3-1-7(2-4-8)9-5-6-15-12-10(9)11(14)16-17-12;1-2/h5-8H,9-10,16H2,1-4H3;1-6H,13H2,(H3,14,15,16,17);1-2H3.
What are the key properties of 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline?
4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline has a molecular weight of 470.47 g/mol, XLogP of 5.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine;ethane;4-(3,3,4,4-tetramethylborolan-1-yl)aniline is sourced from PubChem (CID 143263195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).