(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide

C25H24ClFN6O3 — CID 145053246

IUPAC(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide
SMILESCOc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)/C=C/CN4CC=CN=C4C)cc23)cc1F
InChIInChI=1S/C25H24ClFN6O3/c1-15-28-9-5-11-33(15)10-4-6-23(34)30-20-13-17-19(14-22(20)36-3)31-32-25(26)24(17)29-16-7-8-21(35-2)18(27)12-16/h4-9,12-14H,10-11H2,1-3H3,(H,29,31)(H,30,34)/b6-4+
InChIKeyOXXTYXAZDYOSRD-GQCTYLIASA-N
MW510.96 g/mol
LogP4.93
Rot. Bonds8

About (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide

(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide (PubChem CID 145053246) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide
PubChem CID145053246
Molecular FormulaC25H24ClFN6O3
Molecular Weight510.96 g/mol
Exact Mass510.16
IUPAC Name(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide
SMILESCOc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)/C=C/CN4CC=CN=C4C)cc23)cc1F
InChIInChI=1S/C25H24ClFN6O3/c1-15-28-9-5-11-33(15)10-4-6-23(34)30-20-13-17-19(14-22(20)36-3)31-32-25(26)24(17)29-16-7-8-21(35-2)18(27)12-16/h4-9,12-14H,10-11H2,1-3H3,(H,29,31)(H,30,34)/b6-4+
InChIKeyOXXTYXAZDYOSRD-GQCTYLIASA-N
XLogP4.93
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.96
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide with MolForge

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Related Compounds

N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
CID 145053248
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 145053251
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 67202588
(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 126510532
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide;dihydrochloride
CID 11592420
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684
4-(7-azabicyclo[4.2.0]octan-7-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 123386424
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
CID 123295942

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide?
The IUPAC name of (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide (CID 145053246) is (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide?
The canonical SMILES for (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide is COc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)/C=C/CN4CC=CN=C4C)cc23)cc1F.
What is the InChIKey of (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide?
The InChIKey is OXXTYXAZDYOSRD-GQCTYLIASA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-15-28-9-5-11-33(15)10-4-6-23(34)30-20-13-17-19(14-22(20)36-3)31-32-25(26)24(17)29-16-7-8-21(35-2)18(27)12-16/h4-9,12-14H,10-11H2,1-3H3,(H,29,31)(H,30,34)/b6-4+.
What are the key properties of (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide?
(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide has a molecular weight of 510.96 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide is sourced from PubChem (CID 145053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).