N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide

C31H31N7O3 — CID 170117797

IUPACN-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(Nc3ccc(Oc4ccn5c(C)cnc5c4)c(C)c3)c(C#N)cnc2cc1OCCN(C)C
InChIInChI=1S/C31H31N7O3/c1-19-12-23(6-7-28(19)41-24-8-9-38-20(2)17-34-30(38)13-24)36-31-22(16-32)18-33-26-15-29(40-11-10-37(4)5)27(14-25(26)31)35-21(3)39/h6-9,12-15,17-18H,10-11H2,1-5H3,(H,33,36)(H,35,39)
InChIKeyIIDBBMSVFWSELZ-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.81
Rot. Bonds9

About N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide

N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide (PubChem CID 170117797) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide
PubChem CID170117797
Molecular FormulaC31H31N7O3
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC NameN-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(Nc3ccc(Oc4ccn5c(C)cnc5c4)c(C)c3)c(C#N)cnc2cc1OCCN(C)C
InChIInChI=1S/C31H31N7O3/c1-19-12-23(6-7-28(19)41-24-8-9-38-20(2)17-34-30(38)13-24)36-31-22(16-32)18-33-26-15-29(40-11-10-37(4)5)27(14-25(26)31)35-21(3)39/h6-9,12-15,17-18H,10-11H2,1-5H3,(H,33,36)(H,35,39)
InChIKeyIIDBBMSVFWSELZ-UHFFFAOYSA-N
XLogP5.81
TPSA116.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(E)-N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 162479812
6-[2-(dimethylamino)ethoxy]-4-(3-hydroxy-4-methylanilino)-1,7-naphthyridine-3-carbonitrile
CID 18548946
N-[4-[4-(3-azaspiro[5.9]pentadecan-4-ylmethoxy)-3-methylanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 155109778
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220782
(E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 163603705
N-[4-[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]anilino]-3-cyano-7-methylquinolin-6-yl]-4-(dimethylamino)butanamide
CID 160934001
N-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220465
N-[3-cyano-4-(3-fluoroanilino)-7-methylquinolin-6-yl]acetamide
CID 149098326
N-[3-cyano-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinolin-6-yl]prop-2-enamide
CID 69052789
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
N-[4-(3-chloro-4-morpholin-4-ylanilino)-3-cyano-7-methylquinolin-6-yl]acetamide
CID 158177329
N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471261

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide?
The IUPAC name of N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide (CID 170117797) is N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide.
What is the SMILES notation for N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide?
The canonical SMILES for N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide is CC(=O)Nc1cc2c(Nc3ccc(Oc4ccn5c(C)cnc5c4)c(C)c3)c(C#N)cnc2cc1OCCN(C)C.
What is the InChIKey of N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide?
The InChIKey is IIDBBMSVFWSELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c1-19-12-23(6-7-28(19)41-24-8-9-38-20(2)17-34-30(38)13-24)36-31-22(16-32)18-33-26-15-29(40-11-10-37(4)5)27(14-25(26)31)35-21(3)39/h6-9,12-15,17-18H,10-11H2,1-5H3,(H,33,36)(H,35,39).
What are the key properties of N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide?
N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide has a molecular weight of 549.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-[2-(dimethylamino)ethoxy]-4-[3-methyl-4-(3-methylimidazo[1,2-a]pyridin-7-yl)oxyanilino]quinolin-6-yl]acetamide is sourced from PubChem (CID 170117797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).