1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea

C28H30F2N6O3 — CID 129010604

IUPAC1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCCN(CC)CCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)ncnc2cc1OC
InChIInChI=1S/C28H30F2N6O3/c1-4-36(5-2)12-13-39-26-15-21-24(16-25(26)38-3)31-17-32-27(21)33-19-7-9-20(10-8-19)34-28(37)35-23-11-6-18(29)14-22(23)30/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,31,32,33)(H2,34,35,37)
InChIKeyNWEIIIQUESAORW-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.02
Rot. Bonds11

About 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea

1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 129010604) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea
PubChem CID129010604
Molecular FormulaC28H30F2N6O3
Molecular Weight536.58 g/mol
Exact Mass536.23
IUPAC Name1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea
SMILESCCN(CC)CCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)ncnc2cc1OC
InChIInChI=1S/C28H30F2N6O3/c1-4-36(5-2)12-13-39-26-15-21-24(16-25(26)38-3)31-17-32-27(21)33-19-7-9-20(10-8-19)34-28(37)35-23-11-6-18(29)14-22(23)30/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,31,32,33)(H2,34,35,37)
InChIKeyNWEIIIQUESAORW-UHFFFAOYSA-N
XLogP6.02
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
N-(2,4-difluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077494
4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine
CID 168926826
1-(2,4-difluorophenyl)-3-[6-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]-1,3-benzothiazol-2-yl]urea
CID 51347321
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
methyl 3-acetamido-3-[4-[[6-[3-(diethylamino)propoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]propanoate
CID 162518025
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
3-[4-(2-fluoro-4-methylanilino)-6-methoxyquinazolin-7-yl]oxypropanamide
CID 130310905
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea (CID 129010604) is 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea is CCN(CC)CCOc1cc2c(Nc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)ncnc2cc1OC.
What is the InChIKey of 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is NWEIIIQUESAORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-4-36(5-2)12-13-39-26-15-21-24(16-25(26)38-3)31-17-32-27(21)33-19-7-9-20(10-8-19)34-28(37)35-23-11-6-18(29)14-22(23)30/h6-11,14-17H,4-5,12-13H2,1-3H3,(H,31,32,33)(H2,34,35,37).
What are the key properties of 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea?
1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 536.58 g/mol, XLogP of 6.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 129010604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).