4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine

C37H40F4N8OS — CID 176919486

About 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine

4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine (PubChem CID 176919486) has the molecular formula C37H40F4N8OS and a molecular weight of 720.84 g/mol. Its IUPAC name is 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine.

Molecular Properties

• Compound Name: 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine
• PubChem CID: 176919486
• Molecular Formula: C37H40F4N8OS
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.30
• IUPAC Name: 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine
• SMILES: C=C(C)c1c(C#N)c(-c2ccc(F)c3sc(N)c(C#N)c23)c(F)c2nc(OCC34CCCN3CC(=C(F)F)C4)nc(N)c12.CCCCNCCC
• InChI: InChI=1S/C30H23F4N7OS.C7H17N/c1-13(2)19-16(9-35)20(15-4-5-18(31)25-21(15)17(10-36)28(38)43-25)23(32)24-22(19)27(37)40-29(39-24)42-12-30-6-3-7-41(30)11-14(8-30)26(33)34;1-3-5-7-8-6-4-2/h4-5H,1,3,6-8,11-12,38H2,2H3,(H2,37,39,40);8H,3-7H2,1-2H3
• InChIKey: ADBFHOXMMFVKQU-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 149.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine?

The IUPAC name of 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine (CID 176919486) is 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine.

What is the SMILES notation for 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine?

The canonical SMILES for 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine is C=C(C)c1c(C#N)c(-c2ccc(F)c3sc(N)c(C#N)c23)c(F)c2nc(OCC34CCCN3CC(=C(F)F)C4)nc(N)c12.CCCCNCCC.

What is the InChIKey of 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine?

The InChIKey is ADBFHOXMMFVKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N7OS.C7H17N/c1-13(2)19-16(9-35)20(15-4-5-18(31)25-21(15)17(10-36)28(38)43-25)23(32)24-22(19)27(37)40-29(39-24)42-12-30-6-3-7-41(30)11-14(8-30)26(33)34;1-3-5-7-8-6-4-2/h4-5H,1,3,6-8,11-12,38H2,2H3,(H2,37,39,40);8H,3-7H2,1-2H3.

What are the key properties of 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine?

4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine has a molecular weight of 720.84 g/mol, XLogP of 8.28, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-prop-1-en-2-ylquinazoline-6-carbonitrile;N-propylbutan-1-amine is sourced from PubChem (CID 176919486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).