2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H34ClF7N8O3S — CID 177217161

About 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177217161) has the molecular formula C38H34ClF7N8O3S and a molecular weight of 851.25 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177217161
• Molecular Formula: C38H34ClF7N8O3S
• Molecular Weight: 851.25 g/mol
• Exact Mass: 850.21
• IUPAC Name: 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: COC[C@@H](Nc1nc(OCC2(CN3CCC4(CC3)CC4(F)F)CC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)c(O)c12)c1cc(Cl)cnc1N
• InChI: InChI=1S/C38H34ClF7N8O3S/c1-56-13-22(19-10-17(39)12-50-31(19)48)51-33-25-28(52-34(53-33)57-16-35(4-5-35)15-54-8-6-36(7-9-54)14-37(36,42)43)27(41)24(26(29(25)55)38(44,45)46)18-2-3-21(40)30-23(18)20(11-47)32(49)58-30/h2-3,10,12,22,55H,4-9,13-16,49H2,1H3,(H2,48,50)(H,51,52,53)/t22-/m1/s1
• InChIKey: JDFKRECWIVYTLC-JOCHJYFZSA-N
• XLogP: 8.68
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.25
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177217161) is 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COC[C@@H](Nc1nc(OCC2(CN3CCC4(CC3)CC4(F)F)CC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)c(O)c12)c1cc(Cl)cnc1N.

What is the InChIKey of 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JDFKRECWIVYTLC-JOCHJYFZSA-N. The full InChI is InChI=1S/C38H34ClF7N8O3S/c1-56-13-22(19-10-17(39)12-50-31(19)48)51-33-25-28(52-34(53-33)57-16-35(4-5-35)15-54-8-6-36(7-9-54)14-37(36,42)43)27(41)24(26(29(25)55)38(44,45)46)18-2-3-21(40)30-23(18)20(11-47)32(49)58-30/h2-3,10,12,22,55H,4-9,13-16,49H2,1H3,(H2,48,50)(H,51,52,53)/t22-/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 851.25 g/mol, XLogP of 8.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1S)-1-(2-amino-5-chloro-3-pyridinyl)-2-methoxyethyl]amino]-2-[[1-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]cyclopropyl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).