(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide

C30H33N9O3 — CID 154936728

IUPAC(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
SMILESC=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/[C@H]4CCCN4)cc23)cc1C
InChIInChI=1S/C30H33N9O3/c1-5-41-26-15-23-22(14-24(26)37-28(40)11-9-20-7-6-12-32-20)30(34-17-33-23)36-21-8-10-25(19(2)13-21)42-29(31-3)16-27-38-35-18-39(27)4/h8-11,13-18,20,32H,3,5-7,12H2,1-2,4H3,(H,37,40)(H,33,34,36)/b11-9+,29-16+/t20-/m1/s1
InChIKeyYMVCFJLNEBSXPA-BBVTVMAESA-N
MW567.65 g/mol
LogP4.53
Rot. Bonds11

About (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide

(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide (PubChem CID 154936728) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
PubChem CID154936728
Molecular FormulaC30H33N9O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
SMILESC=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/[C@H]4CCCN4)cc23)cc1C
InChIInChI=1S/C30H33N9O3/c1-5-41-26-15-23-22(14-24(26)37-28(40)11-9-20-7-6-12-32-20)30(34-17-33-23)36-21-8-10-25(19(2)13-21)42-29(31-3)16-27-38-35-18-39(27)4/h8-11,13-18,20,32H,3,5-7,12H2,1-2,4H3,(H,37,40)(H,33,34,36)/b11-9+,29-16+/t20-/m1/s1
InChIKeyYMVCFJLNEBSXPA-BBVTVMAESA-N
XLogP4.53
TPSA140.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide with MolForge

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Related Compounds

2-hydroxy-N-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]prop-2-enamide
CID 154936589
N-[(3S)-1-[4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]piperidin-3-yl]prop-2-enamide
CID 154936690
4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
CID 138502982
(E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
CID 137376533
6-[5-[(dimethylamino)methyl]furan-2-yl]-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]quinazolin-4-amine
CID 154936861
(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one
CID 158591061
(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 166890597
(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 90207283
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
CID 58085949
(E)-4-(dimethylamino)-N-[7-ethoxy-4-[4-(4-fluorophenoxy)anilino]quinazolin-6-yl]but-2-enamide
CID 177208886
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
CID 123285497

Frequently Asked Questions

What is the IUPAC name of (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide (CID 154936728) is (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide is C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/[C@H]4CCCN4)cc23)cc1C.
What is the InChIKey of (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide?
The InChIKey is YMVCFJLNEBSXPA-BBVTVMAESA-N. The full InChI is InChI=1S/C30H33N9O3/c1-5-41-26-15-23-22(14-24(26)37-28(40)11-9-20-7-6-12-32-20)30(34-17-33-23)36-21-8-10-25(19(2)13-21)42-29(31-3)16-27-38-35-18-39(27)4/h8-11,13-18,20,32H,3,5-7,12H2,1-2,4H3,(H,37,40)(H,33,34,36)/b11-9+,29-16+/t20-/m1/s1.
What are the key properties of (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide?
(E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 567.65 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 154936728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).