2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H28F8N8O2S2 — CID 176663857

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176663857) has the molecular formula C32H28F8N8O2S2 and a molecular weight of 772.75 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176663857
• Molecular Formula: C32H28F8N8O2S2
• Molecular Weight: 772.75 g/mol
• Exact Mass: 772.16
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(S(F)(F)(F)(F)F)c(O)c12)c1cccnc1N
• InChI: InChI=1S/C32H28F8N8O2S2/c1-14(16-4-2-8-44-28(16)42)45-30-22-24(46-31(47-30)50-13-32-7-3-9-48(32)12-15(33)10-32)23(35)21(27(25(22)49)52(36,37,38,39)40)17-5-6-19(34)26-20(17)18(11-41)29(43)51-26/h2,4-6,8,14-15,49H,3,7,9-10,12-13,43H2,1H3,(H2,42,44)(H,45,46,47)/t14-,15-,32+/m1/s1
• InChIKey: MNZAWQYBPFFGCC-TWLIBXNISA-N
• XLogP: 8.71
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.75
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176663857) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H](Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(S(F)(F)(F)(F)F)c(O)c12)c1cccnc1N.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MNZAWQYBPFFGCC-TWLIBXNISA-N. The full InChI is InChI=1S/C32H28F8N8O2S2/c1-14(16-4-2-8-44-28(16)42)45-30-22-24(46-31(47-30)50-13-32-7-3-9-48(32)12-15(33)10-32)23(35)21(27(25(22)49)52(36,37,38,39)40)17-5-6-19(34)26-20(17)18(11-41)29(43)51-26/h2,4-6,8,14-15,49H,3,7,9-10,12-13,43H2,1H3,(H2,42,44)(H,45,46,47)/t14-,15-,32+/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 772.75 g/mol, XLogP of 8.71, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176663857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).