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

C32H26Cl2F3N7O2S — CID 176664505

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

2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176664505) has the molecular formula C32H26Cl2F3N7O2S and a molecular weight of 700.57 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176664505
• Molecular Formula: C32H26Cl2F3N7O2S
• Molecular Weight: 700.57 g/mol
• Exact Mass: 699.12
• IUPAC Name: 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-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(Cl)c(O)c12)c1cccnc1Cl
• InChI: InChI=1S/C32H26Cl2F3N7O2S/c1-14(16-4-2-8-40-28(16)34)41-30-22-25(42-31(43-30)46-13-32-7-3-9-44(32)12-15(35)10-32)24(37)21(23(33)26(22)45)17-5-6-19(36)27-20(17)18(11-38)29(39)47-27/h2,4-6,8,14-15,45H,3,7,9-10,12-13,39H2,1H3,(H,41,42,43)/t14-,15-,32+/m1/s1
• InChIKey: AIJFDOBURXSLJX-TWLIBXNISA-N
• XLogP: 7.78
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176664505) is 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-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(Cl)c(O)c12)c1cccnc1Cl.

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

The InChIKey is AIJFDOBURXSLJX-TWLIBXNISA-N. The full InChI is InChI=1S/C32H26Cl2F3N7O2S/c1-14(16-4-2-8-40-28(16)34)41-30-22-25(42-31(43-30)46-13-32-7-3-9-44(32)12-15(35)10-32)24(37)21(23(33)26(22)45)17-5-6-19(36)27-20(17)18(11-38)29(39)47-27/h2,4-6,8,14-15,45H,3,7,9-10,12-13,39H2,1H3,(H,41,42,43)/t14-,15-,32+/m1/s1.

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

2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 700.57 g/mol, XLogP of 7.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176664505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).