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

C32H35N5O5 — CID 18535837

IUPACN-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(OC)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C32H35N5O5/c1-3-31(38)36-27-19-25-26(20-29(27)41-15-7-12-37-13-16-40-17-14-37)33-22-34-32(25)35-24-10-11-28(30(18-24)39-2)42-21-23-8-5-4-6-9-23/h3-6,8-11,18-20,22H,1,7,12-17,21H2,2H3,(H,36,38)(H,33,34,35)
InChIKeyOXBZMHCUXGCOCR-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.19
Rot. Bonds13

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

N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 18535837) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID18535837
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC NameN-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(OC)c3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C32H35N5O5/c1-3-31(38)36-27-19-25-26(20-29(27)41-15-7-12-37-13-16-40-17-14-37)33-22-34-32(25)35-24-10-11-28(30(18-24)39-2)42-21-23-8-5-4-6-9-23/h3-6,8-11,18-20,22H,1,7,12-17,21H2,2H3,(H,36,38)(H,33,34,35)
InChIKeyOXBZMHCUXGCOCR-UHFFFAOYSA-N
XLogP5.19
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
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-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
CID 85149631
N-[4-[(3-bromophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 44564395
N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 169037720
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 170136595
(2S)-2-aminobutanedioic acid;7-methoxy-N-[4-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 10078220

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 18535837) is N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(OC)c3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is OXBZMHCUXGCOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-3-31(38)36-27-19-25-26(20-29(27)41-15-7-12-37-13-16-40-17-14-37)33-22-34-32(25)35-24-10-11-28(30(18-24)39-2)42-21-23-8-5-4-6-9-23/h3-6,8-11,18-20,22H,1,7,12-17,21H2,2H3,(H,36,38)(H,33,34,35).
What are the key properties of N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 569.66 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 18535837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).