2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

C33H33F6N7OS — CID 176883286

About 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176883286) has the molecular formula C33H33F6N7OS and a molecular weight of 689.73 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883286
• Molecular Formula: C33H33F6N7OS
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.24
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(F)cc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C33H33F6N7OS/c1-3-45-7-6-19(29(38)39)33(2,13-45)14-47-32-43-27-17(31(44-32)46-11-15-4-5-16(12-46)42-15)8-20(34)25(26(27)37)24-21(35)9-22(36)28-23(24)18(10-40)30(41)48-28/h8-9,15-16,19,29,42H,3-7,11-14,41H2,1-2H3/t15-,16+,19-,33+/m1/s1
• InChIKey: NPBSMDNNLKJPEF-BSJWBYNKSA-N
• XLogP: 6.45
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (CID 176883286) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is CCN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(F)cc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is NPBSMDNNLKJPEF-BSJWBYNKSA-N. The full InChI is InChI=1S/C33H33F6N7OS/c1-3-45-7-6-19(29(38)39)33(2,13-45)14-47-32-43-27-17(31(44-32)46-11-15-4-5-16(12-46)42-15)8-20(34)25(26(27)37)24-21(35)9-22(36)28-23(24)18(10-40)30(41)48-28/h8-9,15-16,19,29,42H,3-7,11-14,41H2,1-2H3/t15-,16+,19-,33+/m1/s1.

What are the key properties of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 689.73 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).