tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C25H28BrFN4O3 — CID 70951391

IUPACtert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4ccc(Br)cc4F)ncnc3c2)CC1
InChIInChI=1S/C25H28BrFN4O3/c1-25(2,3)34-24(32)31-10-8-16(9-11-31)14-33-18-5-6-19-22(13-18)28-15-29-23(19)30-21-7-4-17(26)12-20(21)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,28,29,30)
InChIKeyUXHJKDAZIAJHSM-UHFFFAOYSA-N
MW531.43 g/mol
LogP6.30
Rot. Bonds5

About tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 70951391) has the molecular formula C25H28BrFN4O3 and a molecular weight of 531.43 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID70951391
Molecular FormulaC25H28BrFN4O3
Molecular Weight531.43 g/mol
Exact Mass530.13
IUPAC Nametert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4ccc(Br)cc4F)ncnc3c2)CC1
InChIInChI=1S/C25H28BrFN4O3/c1-25(2,3)34-24(32)31-10-8-16(9-11-31)14-33-18-5-6-19-22(13-18)28-15-29-23(19)30-21-7-4-17(26)12-20(21)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,28,29,30)
InChIKeyUXHJKDAZIAJHSM-UHFFFAOYSA-N
XLogP6.30
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Vandetanib
CID 3081361
4-(3-Bromoanilino)-6,7-diethoxyquinazoline
CID 2857
5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
N-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 1474852
N-Desmethyl vandetanib
CID 5329048
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-{[(3R)-1-methylpiperidin-3-yl]methoxy}quinazolin-4-amine
CID 5329056
N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
CID 5328221
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329042
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5329046
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329051
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
CID 5329053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 70951391) is tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc3c(Nc4ccc(Br)cc4F)ncnc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is UXHJKDAZIAJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFN4O3/c1-25(2,3)34-24(32)31-10-8-16(9-11-31)14-33-18-5-6-19-22(13-18)28-15-29-23(19)30-21-7-4-17(26)12-20(21)27/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 531.43 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70951391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).