2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H38ClF4N7OS — CID 167467308

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

2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 167467308) has the molecular formula C33H38ClF4N7OS and a molecular weight of 692.23 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 167467308
• Molecular Formula: C33H38ClF4N7OS
• Molecular Weight: 692.23 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC.COc1nc(NCC2CC(F)C(C)N2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H20ClF3N6OS.C7H12FN.C2H6/c1-9-16(27)5-10(32-9)8-31-23-12-6-14(25)18(19(28)20(12)33-24(34-23)35-2)11-3-4-15(26)21-17(11)13(7-29)22(30)36-21;8-6-4-7-2-1-3-9(7)5-6;1-2/h3-4,6,9-10,16,32H,5,8,30H2,1-2H3,(H,31,33,34);6-7H,1-5H2;1-2H3
• InChIKey: OVOVISAHHHFUTB-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 112.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.23
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 167467308) is 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC.COc1nc(NCC2CC(F)C(C)N2)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-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is OVOVISAHHHFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6OS.C7H12FN.C2H6/c1-9-16(27)5-10(32-9)8-31-23-12-6-14(25)18(19(28)20(12)33-24(34-23)35-2)11-3-4-15(26)21-17(11)13(7-29)22(30)36-21;8-6-4-7-2-1-3-9(7)5-6;1-2/h3-4,6,9-10,16,32H,5,8,30H2,1-2H3,(H,31,33,34);6-7H,1-5H2;1-2H3.

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

2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 692.23 g/mol, XLogP of 7.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 167467308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).