2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H37F3N6O3S — CID 176951437

About 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176951437) has the molecular formula C33H37F3N6O3S and a molecular weight of 654.76 g/mol. Its IUPAC name is 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176951437
• Molecular Formula: C33H37F3N6O3S
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.26
• IUPAC Name: 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COOc1nc(N2CCOCC(C)C2F)c2cc(F)c(-c3ccc(C)c4sc(N)c(C#N)c34)c(C)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H25F2N5O3S.C7H12FN/c1-12-5-6-15(20-17(10-29)24(30)37-22(12)20)19-14(3)21-16(9-18(19)27)25(32-26(31-21)36-34-4)33-7-8-35-11-13(2)23(33)28;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,13,23H,7-8,11,30H2,1-4H3;6-7H,1-5H2
• InChIKey: PYMGQLMQJINGKE-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176951437) is 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-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-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COOc1nc(N2CCOCC(C)C2F)c2cc(F)c(-c3ccc(C)c4sc(N)c(C#N)c34)c(C)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is PYMGQLMQJINGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3S.C7H12FN/c1-12-5-6-15(20-17(10-29)24(30)37-22(12)20)19-14(3)21-16(9-18(19)27)25(32-26(31-21)36-34-4)33-7-8-35-11-13(2)23(33)28;8-6-4-7-2-1-3-9(7)5-6/h5-6,9,13,23H,7-8,11,30H2,1-4H3;6-7H,1-5H2.

What are the key properties of 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 654.76 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-fluoro-4-(5-fluoro-6-methyl-1,4-oxazepan-4-yl)-8-methyl-2-methylperoxyquinazolin-7-yl]-7-methyl-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176951437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).