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

C47H52Br2F2N8O6 — CID 158046171

About 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

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 (PubChem CID 158046171) has the molecular formula C47H52Br2F2N8O6 and a molecular weight of 1022.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158046171
• Molecular Formula: C47H52Br2F2N8O6
• Molecular Weight: 1022.79 g/mol
• Exact Mass: 1020.23
• IUPAC Name: 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
• SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C26H30BrFN4O4.C21H22BrFN4O2/c1-26(2,3)36-25(33)32-9-7-16(8-10-32)14-35-23-13-21-18(12-22(23)34-4)24(30-15-29-21)31-20-6-5-17(27)11-19(20)28;1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,29,30,31);2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)
• InChIKey: FIYAPVWLWRCMLI-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 154.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.79
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCNCC1.

What is the InChIKey of 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?

The InChIKey is FIYAPVWLWRCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFN4O4.C21H22BrFN4O2/c1-26(2,3)36-25(33)32-9-7-16(8-10-32)14-35-23-13-21-18(12-22(23)34-4)24(30-15-29-21)31-20-6-5-17(27)11-19(20)28;1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,29,30,31);2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27).

What are the key properties of 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?

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 has a molecular weight of 1022.79 g/mol, XLogP of 10.97, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158046171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).