7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)

C65H69BrF9N13O3 — CID 175443380

About 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)

7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine) (PubChem CID 175443380) has the molecular formula C65H69BrF9N13O3 and a molecular weight of 1331.24 g/mol. Its IUPAC name is 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine).

Molecular Properties

• Compound Name: 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
• PubChem CID: 175443380
• Molecular Formula: C65H69BrF9N13O3
• Molecular Weight: 1331.24 g/mol
• Exact Mass: 1329.47
• IUPAC Name: 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)
• SMILES: COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1Br.COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1N1CCNCC1.COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1N1CCNCC1
• InChI: InChI=1S/2C23H26F3N5O.C19H17BrF3N3O/c2*1-13(15-5-4-6-16(21(15)24)22(25)26)28-23-17-11-20(32-3)19(31-9-7-27-8-10-31)12-18(17)29-14(2)30-23;1-9(11-5-4-6-12(17(11)21)18(22)23)24-19-13-7-16(27-3)14(20)8-15(13)25-10(2)26-19/h2*4-6,11-13,22,27H,7-10H2,1-3H3,(H,28,29,30);4-9,18H,1-3H3,(H,24,25,26)/t2*13-;9-/m111/s1
• InChIKey: NFDMDEZRNQNBKL-JAPHYJLMSA-N
• XLogP: 15.17
• TPSA: 171.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.24
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)?

The IUPAC name of 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine) (CID 175443380) is 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine).

What is the SMILES notation for 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)?

The canonical SMILES for 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine) is COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1Br.COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1N1CCNCC1.COc1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2cc1N1CCNCC1.

What is the InChIKey of 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)?

The InChIKey is NFDMDEZRNQNBKL-JAPHYJLMSA-N. The full InChI is InChI=1S/2C23H26F3N5O.C19H17BrF3N3O/c2*1-13(15-5-4-6-16(21(15)24)22(25)26)28-23-17-11-20(32-3)19(31-9-7-27-8-10-31)12-18(17)29-14(2)30-23;1-9(11-5-4-6-12(17(11)21)18(22)23)24-19-13-7-16(27-3)14(20)8-15(13)25-10(2)26-19/h2*4-6,11-13,22,27H,7-10H2,1-3H3,(H,28,29,30);4-9,18H,1-3H3,(H,24,25,26)/t2*13-;9-/m111/s1.

What are the key properties of 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine)?

7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine) has a molecular weight of 1331.24 g/mol, XLogP of 15.17, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine;bis(N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methyl-7-piperazin-1-ylquinazolin-4-amine) is sourced from PubChem (CID 175443380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).