1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea

C24H25BrN6O2 — CID 66682276

IUPAC1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea
SMILESCN(C)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIInChI=1S/C24H25BrN6O2/c1-31(2)12-13-33-20-11-10-19(21-22(20)29-30-23(21)26)15-6-8-17(9-7-15)27-24(32)28-18-5-3-4-16(25)14-18/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32)
InChIKeyROQKGGMKPQGCPR-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea

1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea (PubChem CID 66682276) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea
PubChem CID66682276
Molecular FormulaC24H25BrN6O2
Molecular Weight509.41 g/mol
Exact Mass508.12
IUPAC Name1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea
SMILESCN(C)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIInChI=1S/C24H25BrN6O2/c1-31(2)12-13-33-20-11-10-19(21-22(20)29-30-23(21)26)15-6-8-17(9-7-15)27-24(32)28-18-5-3-4-16(25)14-18/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32)
InChIKeyROQKGGMKPQGCPR-UHFFFAOYSA-N
XLogP5.16
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680975
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(3-methylphenyl)urea
CID 66681736
1-[4-[3-amino-7-(3-pyridin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66680959
1-[4-[3-amino-7-(3-amino-3-methylbutoxy)-1H-indazol-4-yl]naphthalen-1-yl]-3-(2-fluoro-5-methylphenyl)urea;1-[4-[3-amino-7-(3-amino-3-methylbutoxy)-1H-indazol-4-yl]naphthalen-1-yl]-3-(3-methylphenyl)urea
CID 161366958
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66680715
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 66680417
1-[4-[3-amino-1-[2-(dimethylamino)ethyl]indazol-4-yl]phenyl]-3-(3-chlorophenyl)urea
CID 66680336
1-[4-[3-amino-7-(morpholin-4-ylmethyl)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea;toluene
CID 159650775
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 66681573
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-3-methylphenyl)urea
CID 118158372
3-[[2-[2-(dimethylamino)ethoxy]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 68521168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea (CID 66682276) is 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea is CN(C)CCOc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12.
What is the InChIKey of 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea?
The InChIKey is ROQKGGMKPQGCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c1-31(2)12-13-33-20-11-10-19(21-22(20)29-30-23(21)26)15-6-8-17(9-7-15)27-24(32)28-18-5-3-4-16(25)14-18/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32).
What are the key properties of 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea?
1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea has a molecular weight of 509.41 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-7-[2-(dimethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 66682276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).