6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine

C26H25N5 — CID 158796412

IUPAC6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine
SMILESCCCCNc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C26H25N5/c1-2-3-13-27-20-7-4-6-18(15-20)19-10-11-23-21(16-19)25(12-14-28-23)30-24-8-5-9-26-22(24)17-29-31-26/h4-12,14-17,27H,2-3,13H2,1H3,(H,28,30)(H,29,31)
InChIKeyISXKWLZHZVQISO-UHFFFAOYSA-N
MW407.52 g/mol
LogP6.73
Rot. Bonds7

About 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine

6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine (PubChem CID 158796412) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine.

Molecular Properties

Compound Name6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine
PubChem CID158796412
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC Name6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine
SMILESCCCCNc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C26H25N5/c1-2-3-13-27-20-7-4-6-18(15-20)19-10-11-23-21(16-19)25(12-14-28-23)30-24-8-5-9-26-22(24)17-29-31-26/h4-12,14-17,27H,2-3,13H2,1H3,(H,28,30)(H,29,31)
InChIKeyISXKWLZHZVQISO-UHFFFAOYSA-N
XLogP6.73
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine?
The IUPAC name of 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine (CID 158796412) is 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine.
What is the SMILES notation for 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine?
The canonical SMILES for 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine is CCCCNc1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine?
The InChIKey is ISXKWLZHZVQISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-2-3-13-27-20-7-4-6-18(15-20)19-10-11-23-21(16-19)25(12-14-28-23)30-24-8-5-9-26-22(24)17-29-31-26/h4-12,14-17,27H,2-3,13H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine?
6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine has a molecular weight of 407.52 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(butylamino)phenyl]-N-(1H-indazol-4-yl)quinolin-4-amine is sourced from PubChem (CID 158796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).