N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C25H26ClFN4O — CID 44532441

IUPACN'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1
InChIInChI=1S/C25H26ClFN4O/c1-30(2)12-13-31(3)16-19-6-9-25(32-19)17-4-7-20-22(10-11-28-24(20)14-17)29-23-8-5-18(26)15-21(23)27/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,29)
InChIKeyKCIIFMFCRCWWJN-UHFFFAOYSA-N
MW452.96 g/mol
LogP6.02
Rot. Bonds8

About N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 44532441) has the molecular formula C25H26ClFN4O and a molecular weight of 452.96 g/mol. Its IUPAC name is N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID44532441
Molecular FormulaC25H26ClFN4O
Molecular Weight452.96 g/mol
Exact Mass452.18
IUPAC NameN'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1
InChIInChI=1S/C25H26ClFN4O/c1-30(2)12-13-31(3)16-19-6-9-25(32-19)17-4-7-20-22(10-11-28-24(20)14-17)29-23-8-5-18(26)15-21(23)27/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,29)
InChIKeyKCIIFMFCRCWWJN-UHFFFAOYSA-N
XLogP6.02
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[5-[(dimethylamino)methyl]furan-2-yl]-N-(4-phenoxyphenyl)quinolin-4-amine
CID 44532455
N-(2-chloro-4-fluorophenyl)-7-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinolin-4-amine
CID 44532499
2-(dimethylamino)ethyl 2-[(7-chloroquinolin-4-yl)amino]-5-fluorobenzoate
CID 23331684
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
5-N-(7-chloroquinolin-4-yl)-2-N-[2-(dimethylamino)ethyl]-1,3-benzoxazole-2,5-diamine
CID 122185667
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
N-(7-chloroquinolin-4-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62639989
4-(4-chloro-2-fluoroanilino)-7-hydroxyquinoline-6-carbonitrile
CID 135673964
N-(4-chlorophenyl)-7-fluoroquinolin-4-amine
CID 71468200
N'-[(5-chlorofuran-2-yl)methyl]-N-(7-chloroquinolin-4-yl)-N'-propylpropane-1,3-diamine
CID 11847123
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600

Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 44532441) is N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)Cc1ccc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)o1.
What is the InChIKey of N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is KCIIFMFCRCWWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O/c1-30(2)12-13-31(3)16-19-6-9-25(32-19)17-4-7-20-22(10-11-28-24(20)14-17)29-23-8-5-18(26)15-21(23)27/h4-11,14-15H,12-13,16H2,1-3H3,(H,28,29).
What are the key properties of N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 452.96 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]furan-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 44532441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).