tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C42H43F5N6O4S — CID 171453966

About tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171453966) has the molecular formula C42H43F5N6O4S and a molecular weight of 822.90 g/mol. Its IUPAC name is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171453966
• Molecular Formula: C42H43F5N6O4S
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.30
• IUPAC Name: tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(-c3c(SC(F)(F)F)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C42H43F5N6O4S/c1-24-17-32(48-34(18-24)51(20-25-7-13-29(55-5)14-8-25)21-26-9-15-30(56-6)16-10-26)35-33(58-42(45,46)47)19-31-37(36(35)43)49-39(44)50-38(31)52-22-27-11-12-28(23-52)53(27)40(54)57-41(2,3)4/h7-10,13-19,27-28H,11-12,20-23H2,1-6H3
• InChIKey: LRNRXHJBWMSQQS-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 93.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171453966) is tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)cc(-c3c(SC(F)(F)F)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)n2)cc1.

What is the InChIKey of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LRNRXHJBWMSQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F5N6O4S/c1-24-17-32(48-34(18-24)51(20-25-7-13-29(55-5)14-8-25)21-26-9-15-30(56-6)16-10-26)35-33(58-42(45,46)47)19-31-37(36(35)43)49-39(44)50-38(31)52-22-27-11-12-28(23-52)53(27)40(54)57-41(2,3)4/h7-10,13-19,27-28H,11-12,20-23H2,1-6H3.

What are the key properties of tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 822.90 g/mol, XLogP of 9.70, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-pyridinyl]-2,8-difluoro-6-(trifluoromethylsulfanyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171453966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).