6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine

C36H34F5IN6O2S — CID 155267408

About 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine

6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (PubChem CID 155267408) has the molecular formula C36H34F5IN6O2S and a molecular weight of 836.67 g/mol. Its IUPAC name is 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• PubChem CID: 155267408
• Molecular Formula: C36H34F5IN6O2S
• Molecular Weight: 836.67 g/mol
• Exact Mass: 836.14
• IUPAC Name: 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(SC(F)(F)F)cc4c(N5CCNC[C@@H]5C)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C36H34F5IN6O2S/c1-20-15-28(47(18-22-5-9-24(49-3)10-6-22)19-23-7-11-25(50-4)12-8-23)44-33(31(20)42)29-27(51-36(39,40)41)16-26-32(30(29)37)45-35(38)46-34(26)48-14-13-43-17-21(48)2/h5-12,15-16,21,43H,13-14,17-19H2,1-4H3/t21-/m0/s1
• InChIKey: SJULNAJGKKLDNY-NRFANRHFSA-N
• XLogP: 8.52
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.67
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The IUPAC name of 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine (CID 155267408) is 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine.

What is the SMILES notation for 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The canonical SMILES for 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(I)c(-c3c(SC(F)(F)F)cc4c(N5CCNC[C@@H]5C)nc(F)nc4c3F)n2)cc1.

What is the InChIKey of 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

The InChIKey is SJULNAJGKKLDNY-NRFANRHFSA-N. The full InChI is InChI=1S/C36H34F5IN6O2S/c1-20-15-28(47(18-22-5-9-24(49-3)10-6-22)19-23-7-11-25(50-4)12-8-23)44-33(31(20)42)29-27(51-36(39,40)41)16-26-32(30(29)37)45-35(38)46-34(26)48-14-13-43-17-21(48)2/h5-12,15-16,21,43H,13-14,17-19H2,1-4H3/t21-/m0/s1.

What are the key properties of 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine?

6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine has a molecular weight of 836.67 g/mol, XLogP of 8.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 155267408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).