2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C33H31F3N6O3S — CID 168976488

About 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 168976488) has the molecular formula C33H31F3N6O3S and a molecular weight of 648.71 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 168976488
• Molecular Formula: C33H31F3N6O3S
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.21
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CC(Oc2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)CC1C
• InChI: InChI=1S/C33H31F3N6O3S/c1-3-25(43)42-15-19(11-17(42)2)45-31-22-6-5-21(20-7-8-24(35)29-26(20)23(13-37)30(38)46-29)27(36)28(22)39-32(40-31)44-16-33-9-4-10-41(33)14-18(34)12-33/h3,5-8,17-19H,1,4,9-12,14-16,38H2,2H3
• InChIKey: QNPDGPOVTTVQIT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 117.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 168976488) is 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CC(Oc2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ccc23)CC1C.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is QNPDGPOVTTVQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O3S/c1-3-25(43)42-15-19(11-17(42)2)45-31-22-6-5-21(20-7-8-24(35)29-26(20)23(13-37)30(38)46-29)27(36)28(22)39-32(40-31)44-16-33-9-4-10-41(33)14-18(34)12-33/h3,5-8,17-19H,1,4,9-12,14-16,38H2,2H3.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 648.71 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(5-methyl-1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168976488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).