N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

C27H26N4O4 — CID 163546052

IUPACN-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OCCOC
InChIInChI=1S/C27H26N4O4/c1-4-25(33)30-22-15-20(9-11-24(22)35-13-12-34-3)29-27-28-16-19-14-18(8-10-21(19)31-27)26-17(2)6-5-7-23(26)32/h4-6,8-11,14-16H,1,7,12-13H2,2-3H3,(H,30,33)(H,28,29,31)
InChIKeyNYTUNXSEEIZBDV-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.83
Rot. Bonds9

About N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 163546052) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID163546052
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OCCOC
InChIInChI=1S/C27H26N4O4/c1-4-25(33)30-22-15-20(9-11-24(22)35-13-12-34-3)29-27-28-16-19-14-18(8-10-21(19)31-27)26-17(2)6-5-7-23(26)32/h4-6,8-11,14-16H,1,7,12-13H2,2-3H3,(H,30,33)(H,28,29,31)
InChIKeyNYTUNXSEEIZBDV-UHFFFAOYSA-N
XLogP4.83
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557186
N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557184
2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
CID 163516568
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
CID 122475027
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174798
N-[5-[[4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methoxyphenyl]prop-2-enamide
CID 87055766
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475489
N-[7-(2-acetamidoethoxy)-2-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 89465024

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 163546052) is N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OCCOC.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NYTUNXSEEIZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-4-25(33)30-22-15-20(9-11-24(22)35-13-12-34-3)29-27-28-16-19-14-18(8-10-21(19)31-27)26-17(2)6-5-7-23(26)32/h4-6,8-11,14-16H,1,7,12-13H2,2-3H3,(H,30,33)(H,28,29,31).
What are the key properties of N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).