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

C27H26N4O3 — CID 163557186

IUPACN-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C27H26N4O3/c1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32/h4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30)
InChIKeyRZGFSDIFRRURRU-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.84
Rot. Bonds8

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

N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 163557186) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID163557186
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C27H26N4O3/c1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32/h4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30)
InChIKeyRZGFSDIFRRURRU-UHFFFAOYSA-N
XLogP4.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 163491081
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
2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
CID 163516568
N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
CID 162699485
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 162699491
benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate
CID 162699474
N-ethyl-N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 146690128
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 162699496
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-(2-methoxyethyl)-4-[[6-(2-methyl-4-pyridinyl)quinazolin-2-yl]amino]benzamide
CID 71584271
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-(2-methoxyethyl)-N-[3-[[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-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.
What is the InChIKey of N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RZGFSDIFRRURRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32/h4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30).
What are the key properties of N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163557186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).