4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine

C35H31BrN4O — CID 144697514

IUPAC4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine
SMILESCOCCN(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)ccn1
InChIInChI=1S/C35H31BrN4O/c1-39(22-23-41-2)33-24-26(20-21-37-33)34-31-25-30(36)18-19-32(31)40(38-34)35(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,24-25H,22-23H2,1-2H3
InChIKeyYGWHMYQZFYTQSY-UHFFFAOYSA-N
MW603.56 g/mol
LogP7.78
Rot. Bonds9

About 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine

4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine (PubChem CID 144697514) has the molecular formula C35H31BrN4O and a molecular weight of 603.56 g/mol. Its IUPAC name is 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine
PubChem CID144697514
Molecular FormulaC35H31BrN4O
Molecular Weight603.56 g/mol
Exact Mass602.17
IUPAC Name4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine
SMILESCOCCN(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)ccn1
InChIInChI=1S/C35H31BrN4O/c1-39(22-23-41-2)33-24-26(20-21-37-33)34-31-25-30(36)18-19-32(31)40(38-34)35(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,24-25H,22-23H2,1-2H3
InChIKeyYGWHMYQZFYTQSY-UHFFFAOYSA-N
XLogP7.78
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(3-Bromo-phenyl)-1-methyl-4-(6-morpholin-4-yl-pyridin-3-ylethynyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 44393176
4-[5-Bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
CID 58221748
1-[4-(9-Bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutan-1-amine
CID 57378203
1-Benzyl-3-(3-bromo-phenyl)-4-(6-morpholin-4-yl-pyridin-3-ylethynyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 44393160
US10954240, Example 2
CID 118930305
9-Bromo-2-(4-fluorophenyl)-3-phenylpyrimido[1,2-b]indazole
CID 89904417
Tert-butyl 5-bromo-6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)indazole-1-carboxylate
CID 90400577
5-Bromo-6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
CID 90400728
4-[4-[6-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90400747
4-[4-(5-Bromo-6-fluoro-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90400757
5-Bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-1-tritylindazole
CID 90400820
2-[[5-Bromo-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 90401042

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine?
The IUPAC name of 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine (CID 144697514) is 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine.
What is the SMILES notation for 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine?
The canonical SMILES for 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine is COCCN(C)c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(Br)cc23)ccn1.
What is the InChIKey of 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine?
The InChIKey is YGWHMYQZFYTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN4O/c1-39(22-23-41-2)33-24-26(20-21-37-33)34-31-25-30(36)18-19-32(31)40(38-34)35(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,24-25H,22-23H2,1-2H3.
What are the key properties of 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine?
4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine has a molecular weight of 603.56 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1-tritylindazol-3-yl)-N-(2-methoxyethyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 144697514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).