N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C30H30FN5O3 — CID 169037621

IUPACN-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(-c4ccc(F)cc4)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H30FN5O3/c1-2-29(37)35-27-18-25-26(19-28(27)39-14-4-11-36-12-15-38-16-13-36)32-20-33-30(25)34-24-6-3-5-22(17-24)21-7-9-23(31)10-8-21/h2-3,5-10,17-20H,1,4,11-16H2,(H,35,37)(H,32,33,34)
InChIKeyUXKWLHCCGMEIAS-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.41
Rot. Bonds10

About N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 169037621) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID169037621
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC NameN-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(-c4ccc(F)cc4)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C30H30FN5O3/c1-2-29(37)35-27-18-25-26(19-28(27)39-14-4-11-36-12-15-38-16-13-36)32-20-33-30(25)34-24-6-3-5-22(17-24)21-7-9-23(31)10-8-21/h2-3,5-10,17-20H,1,4,11-16H2,(H,35,37)(H,32,33,34)
InChIKeyUXKWLHCCGMEIAS-UHFFFAOYSA-N
XLogP5.41
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.41
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-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 169037720
(E)-N-[4-[3-(2,4-difluorophenyl)anilino]-2-[(E)-3-[[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-6-yl]-3-[4-[3-(2,6-difluorophenyl)anilino]-7-[3-(4-methylpiperazin-1-yl)propoxy]-6-(prop-2-enoylamino)quinazolin-2-yl]prop-2-enamide
CID 170138763
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 170136595
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187
N-[4-[(3-bromophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 44564395
tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382748
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
CID 67336896
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 169037621) is N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(-c4ccc(F)cc4)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is UXKWLHCCGMEIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c1-2-29(37)35-27-18-25-26(19-28(27)39-14-4-11-36-12-15-38-16-13-36)32-20-33-30(25)34-24-6-3-5-22(17-24)21-7-9-23(31)10-8-21/h2-3,5-10,17-20H,1,4,11-16H2,(H,35,37)(H,32,33,34).
What are the key properties of N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 527.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 169037621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).