2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H31ClF4N10O2S — CID 177021575

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177021575) has the molecular formula C34H31ClF4N10O2S and a molecular weight of 755.20 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177021575
• Molecular Formula: C34H31ClF4N10O2S
• Molecular Weight: 755.20 g/mol
• Exact Mass: 754.20
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1CC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CN1C(=O)n1cnc(F)n1
• InChI: InChI=1S/C34H31ClF4N10O2S/c1-16-8-18(13-48(16)33(50)49-15-42-31(39)45-49)46(2)30-20-9-22(35)25(19-4-5-23(37)28-24(19)21(11-40)29(41)52-28)26(38)27(20)43-32(44-30)51-14-34-6-3-7-47(34)12-17(36)10-34/h4-5,9,15-18H,3,6-8,10,12-14,41H2,1-2H3/t16?,17-,18?,34+/m1/s1
• InChIKey: XEXXVHLGVMJHMQ-CVNLRRDDSA-N
• XLogP: 6.15
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.20
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177021575) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1CC(N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CN1C(=O)n1cnc(F)n1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is XEXXVHLGVMJHMQ-CVNLRRDDSA-N. The full InChI is InChI=1S/C34H31ClF4N10O2S/c1-16-8-18(13-48(16)33(50)49-15-42-31(39)45-49)46(2)30-20-9-22(35)25(19-4-5-23(37)28-24(19)21(11-40)29(41)52-28)26(38)27(20)43-32(44-30)51-14-34-6-3-7-47(34)12-17(36)10-34/h4-5,9,15-18H,3,6-8,10,12-14,41H2,1-2H3/t16?,17-,18?,34+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 755.20 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[1-(3-fluoro-1,2,4-triazole-1-carbonyl)-5-methylpyrrolidin-3-yl]-methylamino]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177021575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).