2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde

C26H24BrClF2N6O — CID 145244387

IUPAC2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
SMILESCNCCN(CC=O)c1ncc(-c2cc3c(NCc4cc(Br)ccc4F)c(Cl)c(C)nc3cc2F)cn1
InChIInChI=1S/C26H24BrClF2N6O/c1-15-24(28)25(32-12-16-9-18(27)3-4-21(16)29)20-10-19(22(30)11-23(20)35-15)17-13-33-26(34-14-17)36(7-8-37)6-5-31-2/h3-4,8-11,13-14,31H,5-7,12H2,1-2H3,(H,32,35)
InChIKeyTYRYIXVRBZADOL-UHFFFAOYSA-N
MW589.87 g/mol
LogP5.53
Rot. Bonds10

About 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde

2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde (PubChem CID 145244387) has the molecular formula C26H24BrClF2N6O and a molecular weight of 589.87 g/mol. Its IUPAC name is 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
PubChem CID145244387
Molecular FormulaC26H24BrClF2N6O
Molecular Weight589.87 g/mol
Exact Mass588.09
IUPAC Name2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
SMILESCNCCN(CC=O)c1ncc(-c2cc3c(NCc4cc(Br)ccc4F)c(Cl)c(C)nc3cc2F)cn1
InChIInChI=1S/C26H24BrClF2N6O/c1-15-24(28)25(32-12-16-9-18(27)3-4-21(16)29)20-10-19(22(30)11-23(20)35-15)17-13-33-26(34-14-17)36(7-8-37)6-5-31-2/h3-4,8-11,13-14,31H,5-7,12H2,1-2H3,(H,32,35)
InChIKeyTYRYIXVRBZADOL-UHFFFAOYSA-N
XLogP5.53
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde with MolForge

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Related Compounds

3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 170446409
3-[[(6-bromo-3-chloro-2-methylquinolin-4-yl)amino]methyl]-4-fluorobenzamide
CID 126565883
2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530769
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 106194284
3,4-dichloro-6-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-7-fluoro-2-methylquinoline
CID 170438239
3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
CID 170449424
N-[(5-bromo-2-fluorophenyl)methyl]quinazolin-2-amine
CID 114788959
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531091
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
CID 170438109

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde?
The IUPAC name of 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde (CID 145244387) is 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde?
The canonical SMILES for 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde is CNCCN(CC=O)c1ncc(-c2cc3c(NCc4cc(Br)ccc4F)c(Cl)c(C)nc3cc2F)cn1.
What is the InChIKey of 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde?
The InChIKey is TYRYIXVRBZADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClF2N6O/c1-15-24(28)25(32-12-16-9-18(27)3-4-21(16)29)20-10-19(22(30)11-23(20)35-15)17-13-33-26(34-14-17)36(7-8-37)6-5-31-2/h3-4,8-11,13-14,31H,5-7,12H2,1-2H3,(H,32,35).
What are the key properties of 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde?
2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde has a molecular weight of 589.87 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde is sourced from PubChem (CID 145244387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).