2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H29ClF3N7OS — CID 169126353

About 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169126353) has the molecular formula C31H29ClF3N7OS and a molecular weight of 644.16 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169126353
• Molecular Formula: C31H29ClF3N7OS
• Molecular Weight: 644.16 g/mol
• Exact Mass: 643.20
• IUPAC Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cc(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n3)C[C@@H](F)CN12
• InChI: InChI=1S/C31H29ClF3N7OS/c32-21-8-19-26(25(35)24(21)18-4-5-22(34)27-23(18)20(10-36)28(37)44-27)39-30(40-29(19)41-12-16-2-3-17(13-41)38-16)43-14-31-6-1-7-42(31)11-15(33)9-31/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16-,17+,31+/m1/s1/i7D2,14D2
• InChIKey: FYNHHRPTHNSBEK-YZPMNHHISA-N
• XLogP: 5.79
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.16
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169126353) is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cc(Cl)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n3)C[C@@H](F)CN12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FYNHHRPTHNSBEK-YZPMNHHISA-N. The full InChI is InChI=1S/C31H29ClF3N7OS/c32-21-8-19-26(25(35)24(21)18-4-5-22(34)27-23(18)20(10-36)28(37)44-27)39-30(40-29(19)41-12-16-2-3-17(13-41)38-16)43-14-31-6-1-7-42(31)11-15(33)9-31/h4-5,8,15-17,38H,1-3,6-7,9,11-14,37H2/t15-,16-,17+,31+/m1/s1/i7D2,14D2.

What are the key properties of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 644.16 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[(2R,8S)-5,5-dideuterio-2-fluoro-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169126353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).