tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate

C24H27BrFN5O3 — CID 90888831

IUPACtert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2N)C1
InChIInChI=1S/C24H27BrFN5O3/c1-24(2,3)34-23(32)31-8-4-5-15(12-31)33-21-11-20-16(10-18(21)27)22(29-13-28-20)30-19-7-6-14(25)9-17(19)26/h6-7,9-11,13,15H,4-5,8,12,27H2,1-3H3,(H,28,29,30)
InChIKeyUMLBXDAXRGKWHG-UHFFFAOYSA-N
MW532.41 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate

tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 90888831) has the molecular formula C24H27BrFN5O3 and a molecular weight of 532.41 g/mol. Its IUPAC name is tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
PubChem CID90888831
Molecular FormulaC24H27BrFN5O3
Molecular Weight532.41 g/mol
Exact Mass531.13
IUPAC Nametert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2N)C1
InChIInChI=1S/C24H27BrFN5O3/c1-24(2,3)34-23(32)31-8-4-5-15(12-31)33-21-11-20-16(10-18(21)27)22(29-13-28-20)30-19-7-6-14(25)9-17(19)26/h6-7,9-11,13,15H,4-5,8,12,27H2,1-3H3,(H,28,29,30)
InChIKeyUMLBXDAXRGKWHG-UHFFFAOYSA-N
XLogP5.64
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 136961211
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
[2-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-methylcarbamic acid
CID 69100810
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
N-[2-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxyethyl]-2-(dimethylamino)acetamide
CID 69100568
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
6-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyquinoline-7-carboxylic acid
CID 126573691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate (CID 90888831) is tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2N)C1.
What is the InChIKey of tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate?
The InChIKey is UMLBXDAXRGKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFN5O3/c1-24(2,3)34-23(32)31-8-4-5-15(12-31)33-21-11-20-16(10-18(21)27)22(29-13-28-20)30-19-7-6-14(25)9-17(19)26/h6-7,9-11,13,15H,4-5,8,12,27H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate?
tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 532.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 90888831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).