2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H33ClF2N8O3S2 — CID 177216790

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177216790) has the molecular formula C34H33ClF2N8O3S2 and a molecular weight of 739.27 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177216790
• Molecular Formula: C34H33ClF2N8O3S2
• Molecular Weight: 739.27 g/mol
• Exact Mass: 738.18
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCS(=O)[C@H]1CN2CCC[C@@]2(COc2nc(N[C@H](C)c3cccnc3N)c3c(O)c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C34H33ClF2N8O3S2/c1-3-50(47)17-12-34(9-5-11-45(34)14-17)15-48-33-43-27-24(32(44-33)42-16(2)18-6-4-10-41-30(18)39)28(46)25(35)23(26(27)37)19-7-8-21(36)29-22(19)20(13-38)31(40)49-29/h4,6-8,10,16-17,46H,3,5,9,11-12,14-15,40H2,1-2H3,(H2,39,41)(H,42,43,44)/t16-,17-,34+,50?/m1/s1
• InChIKey: UZAAXGGOMDARDQ-INOFCETJSA-N
• XLogP: 6.51
• TPSA: 176.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.27
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177216790) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-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]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCS(=O)[C@H]1CN2CCC[C@@]2(COc2nc(N[C@H](C)c3cccnc3N)c3c(O)c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is UZAAXGGOMDARDQ-INOFCETJSA-N. The full InChI is InChI=1S/C34H33ClF2N8O3S2/c1-3-50(47)17-12-34(9-5-11-45(34)14-17)15-48-33-43-27-24(32(44-33)42-16(2)18-6-4-10-41-30(18)39)28(46)25(35)23(26(27)37)19-7-8-21(36)29-22(19)20(13-38)31(40)49-29/h4,6-8,10,16-17,46H,3,5,9,11-12,14-15,40H2,1-2H3,(H2,39,41)(H,42,43,44)/t16-,17-,34+,50?/m1/s1.

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

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 739.27 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).