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

C24H22N8O3 — CID 154936589

IUPAC2-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
SMILESC=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(NC(=O)C(=C)O)cc23)cc1C
InChIInChI=1S/C24H22N8O3/c1-14-9-16(6-8-20(14)35-22(25-3)11-21-31-28-13-32(21)4)29-23-18-10-17(30-24(34)15(2)33)5-7-19(18)26-12-27-23/h5-13,33H,2-3H2,1,4H3,(H,30,34)(H,26,27,29)/b22-11+
InChIKeyLXVQPTCCAISGGD-SSDVNMTOSA-N
MW470.49 g/mol
LogP3.90
Rot. Bonds8

About 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

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 (PubChem CID 154936589) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID154936589
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name2-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
SMILESC=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(NC(=O)C(=C)O)cc23)cc1C
InChIInChI=1S/C24H22N8O3/c1-14-9-16(6-8-20(14)35-22(25-3)11-21-31-28-13-32(21)4)29-23-18-10-17(30-24(34)15(2)33)5-7-19(18)26-12-27-23/h5-13,33H,2-3H2,1,4H3,(H,30,34)(H,26,27,29)/b22-11+
InChIKeyLXVQPTCCAISGGD-SSDVNMTOSA-N
XLogP3.90
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

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
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
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
(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
2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 137376570
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 154981126
[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
CID 145360431
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
CID 137398347
(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
N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431941
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]but-2-ynamide
CID 162431474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(=C\c1nncn1C)Oc1ccc(Nc2ncnc3ccc(NC(=O)C(=C)O)cc23)cc1C.
What is the InChIKey of 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?
The InChIKey is LXVQPTCCAISGGD-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-14-9-16(6-8-20(14)35-22(25-3)11-21-31-28-13-32(21)4)29-23-18-10-17(30-24(34)15(2)33)5-7-19(18)26-12-27-23/h5-13,33H,2-3H2,1,4H3,(H,30,34)(H,26,27,29)/b22-11+.
What are the key properties of 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?
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 has a molecular weight of 470.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154936589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).