(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid

C31H34N4O6 — CID 175098051

IUPAC(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc2ncnc(Nc3c(/C=C/C(=O)O)ccc(OCc4ccccc4)c3OC)c2cc1OCCCN(C)C
InChIInChI=1S/C31H34N4O6/c1-35(2)15-8-16-40-27-17-23-24(18-26(27)38-3)32-20-33-31(23)34-29-22(12-14-28(36)37)11-13-25(30(29)39-4)41-19-21-9-6-5-7-10-21/h5-7,9-14,17-18,20H,8,15-16,19H2,1-4H3,(H,36,37)(H,32,33,34)/b14-12+
InChIKeyFBRIMTCCGCGIJP-WYMLVPIESA-N
MW558.64 g/mol
LogP5.40
Rot. Bonds14

About (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid

(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 175098051) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID175098051
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc2ncnc(Nc3c(/C=C/C(=O)O)ccc(OCc4ccccc4)c3OC)c2cc1OCCCN(C)C
InChIInChI=1S/C31H34N4O6/c1-35(2)15-8-16-40-27-17-23-24(18-26(27)38-3)32-20-33-31(23)34-29-22(12-14-28(36)37)11-13-25(30(29)39-4)41-19-21-9-6-5-7-10-21/h5-7,9-14,17-18,20H,8,15-16,19H2,1-4H3,(H,36,37)(H,32,33,34)/b14-12+
InChIKeyFBRIMTCCGCGIJP-WYMLVPIESA-N
XLogP5.40
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.40
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

(E)-3-[2-[[6-[3-(dioctylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 155670902
3-[7-[4-(dimethylamino)butoxy]-4-[(6-methoxyquinolin-8-yl)amino]quinazolin-6-yl]prop-2-enoic acid
CID 54439553
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
N-[7-[4-(dimethylamino)butoxy]-4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535828
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(2-bromo-4-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
CID 141250948
7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine
CID 91368379
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid (CID 175098051) is (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid is COc1cc2ncnc(Nc3c(/C=C/C(=O)O)ccc(OCc4ccccc4)c3OC)c2cc1OCCCN(C)C.
What is the InChIKey of (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is FBRIMTCCGCGIJP-WYMLVPIESA-N. The full InChI is InChI=1S/C31H34N4O6/c1-35(2)15-8-16-40-27-17-23-24(18-26(27)38-3)32-20-33-31(23)34-29-22(12-14-28(36)37)11-13-25(30(29)39-4)41-19-21-9-6-5-7-10-21/h5-7,9-14,17-18,20H,8,15-16,19H2,1-4H3,(H,36,37)(H,32,33,34)/b14-12+.
What are the key properties of (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid?
(E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 558.64 g/mol, XLogP of 5.40, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]-3-methoxy-4-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 175098051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).