7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine

C29H32FN5O3 — CID 91368379

IUPAC7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine
SMILESC=C(NOCc1ccc(F)cc1)c1ccc(Nc2ncnc3cc(OCCCN(C)C)c(OC)cc23)cc1
InChIInChI=1S/C29H32FN5O3/c1-20(34-38-18-21-6-10-23(30)11-7-21)22-8-12-24(13-9-22)33-29-25-16-27(36-4)28(17-26(25)31-19-32-29)37-15-5-14-35(2)3/h6-13,16-17,19,34H,1,5,14-15,18H2,2-4H3,(H,31,32,33)
InChIKeyWZOBBFGSZATNBX-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.54
Rot. Bonds13

About 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine

7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine (PubChem CID 91368379) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine
PubChem CID91368379
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine
SMILESC=C(NOCc1ccc(F)cc1)c1ccc(Nc2ncnc3cc(OCCCN(C)C)c(OC)cc23)cc1
InChIInChI=1S/C29H32FN5O3/c1-20(34-38-18-21-6-10-23(30)11-7-21)22-8-12-24(13-9-22)33-29-25-16-27(36-4)28(17-26(25)31-19-32-29)37-15-5-14-35(2)3/h6-13,16-17,19,34H,1,5,14-15,18H2,2-4H3,(H,31,32,33)
InChIKeyWZOBBFGSZATNBX-UHFFFAOYSA-N
XLogP5.54
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine
CID 168926826
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
6-[2-(dimethylamino)ethoxy]-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 141159368
1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea
CID 129010604
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
7-butoxy-N-(4-fluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67300948
4-N-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]benzene-1,4-diamine
CID 171420006

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine (CID 91368379) is 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine is C=C(NOCc1ccc(F)cc1)c1ccc(Nc2ncnc3cc(OCCCN(C)C)c(OC)cc23)cc1.
What is the InChIKey of 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine?
The InChIKey is WZOBBFGSZATNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-20(34-38-18-21-6-10-23(30)11-7-21)22-8-12-24(13-9-22)33-29-25-16-27(36-4)28(17-26(25)31-19-32-29)37-15-5-14-35(2)3/h6-13,16-17,19,34H,1,5,14-15,18H2,2-4H3,(H,31,32,33).
What are the key properties of 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine?
7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 517.61 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propoxy]-N-[4-[1-[(4-fluorophenyl)methoxyamino]ethenyl]phenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 91368379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).