2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C29H27ClF3N5O2S — CID 168995718

About 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 168995718) has the molecular formula C29H27ClF3N5O2S and a molecular weight of 602.08 g/mol. Its IUPAC name is 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 168995718
• Molecular Formula: C29H27ClF3N5O2S
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.15
• IUPAC Name: 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(OC2CCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C22H15ClF2N4O2S.C7H12FN/c1-30-22-28-18-11(21(29-22)31-9-3-2-4-9)7-13(23)16(17(18)25)10-5-6-14(24)19-15(10)12(8-26)20(27)32-19;8-6-4-7-2-1-3-9(7)5-6/h5-7,9H,2-4,27H2,1H3;6-7H,1-5H2
• InChIKey: AIORPLDPIUZTHU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 168995718) is 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(OC2CCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is AIORPLDPIUZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N4O2S.C7H12FN/c1-30-22-28-18-11(21(29-22)31-9-3-2-4-9)7-13(23)16(17(18)25)10-5-6-14(24)19-15(10)12(8-26)20(27)32-19;8-6-4-7-2-1-3-9(7)5-6/h5-7,9H,2-4,27H2,1H3;6-7H,1-5H2.

What are the key properties of 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 602.08 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 168995718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).