4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

C40H39F6N9O3S — CID 176663709

About 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile

4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176663709) has the molecular formula C40H39F6N9O3S and a molecular weight of 839.87 g/mol. Its IUPAC name is 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176663709
• Molecular Formula: C40H39F6N9O3S
• Molecular Weight: 839.87 g/mol
• Exact Mass: 839.28
• IUPAC Name: 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(=O)N1CCC(C[C@@H](Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c(O)c23)c2cccnc2N)CC1
• InChI: InChI=1S/C40H39F6N9O3S/c1-19(56)54-12-7-20(8-13-54)14-26(22-4-2-10-50-35(22)48)51-37-29-32(52-38(53-37)58-18-39-9-3-11-55(39)17-21(41)15-39)31(43)28(30(33(29)57)40(44,45)46)23-5-6-25(42)34-27(23)24(16-47)36(49)59-34/h2,4-6,10,20-21,26,57H,3,7-9,11-15,17-18,49H2,1H3,(H2,48,50)(H,51,52,53)/t21-,26-,39+/m1/s1
• InChIKey: SBAZXDSORKFLSE-PEFSPMSKSA-N
• XLogP: 7.70
• TPSA: 179.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.87
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176663709) is 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is CC(=O)N1CCC(C[C@@H](Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c(O)c23)c2cccnc2N)CC1.

What is the InChIKey of 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SBAZXDSORKFLSE-PEFSPMSKSA-N. The full InChI is InChI=1S/C40H39F6N9O3S/c1-19(56)54-12-7-20(8-13-54)14-26(22-4-2-10-50-35(22)48)51-37-29-32(52-38(53-37)58-18-39-9-3-11-55(39)17-21(41)15-39)31(43)28(30(33(29)57)40(44,45)46)23-5-6-25(42)34-27(23)24(16-47)36(49)59-34/h2,4-6,10,20-21,26,57H,3,7-9,11-15,17-18,49H2,1H3,(H2,48,50)(H,51,52,53)/t21-,26-,39+/m1/s1.

What are the key properties of 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile?

4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 839.87 g/mol, XLogP of 7.70, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-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-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176663709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).