2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile

C30H32F2N6OS — CID 176919530

About 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile

2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile (PubChem CID 176919530) has the molecular formula C30H32F2N6OS and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile
• PubChem CID: 176919530
• Molecular Formula: C30H32F2N6OS
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile
• SMILES: C=C(C)c1c(CC)c(/C=C/C=C(/F)c2cc(C#N)c(N)s2)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12
• InChI: InChI=1S/C30H32F2N6OS/c1-4-19-20(8-5-9-21(31)22-14-18(15-33)28(35)40-22)25(32)26-24(23(19)17(2)3)27(34)37-29(36-26)39-16-30-10-6-12-38(30)13-7-11-30/h5,8-9,14H,2,4,6-7,10-13,16,35H2,1,3H3,(H2,34,36,37)/b8-5+,21-9+
• InChIKey: GJWLVHPJYXCDLH-HWVLTCDVSA-N
• XLogP: 6.49
• TPSA: 114.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile?

The IUPAC name of 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile (CID 176919530) is 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile?

The canonical SMILES for 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile is C=C(C)c1c(CC)c(/C=C/C=C(/F)c2cc(C#N)c(N)s2)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12.

What is the InChIKey of 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile?

The InChIKey is GJWLVHPJYXCDLH-HWVLTCDVSA-N. The full InChI is InChI=1S/C30H32F2N6OS/c1-4-19-20(8-5-9-21(31)22-14-18(15-33)28(35)40-22)25(32)26-24(23(19)17(2)3)27(34)37-29(36-26)39-16-30-10-6-12-38(30)13-7-11-30/h5,8-9,14H,2,4,6-7,10-13,16,35H2,1,3H3,(H2,34,36,37)/b8-5+,21-9+.

What are the key properties of 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile?

2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile has a molecular weight of 562.69 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(1E,3E)-4-[4-amino-6-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-prop-1-en-2-ylquinazolin-7-yl]-1-fluorobuta-1,3-dienyl]thiophene-3-carbonitrile is sourced from PubChem (CID 176919530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).