2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H43ClF2N8O2S — CID 178153419

About 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178153419) has the molecular formula C38H43ClF2N8O2S and a molecular weight of 749.33 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178153419
• Molecular Formula: C38H43ClF2N8O2S
• Molecular Weight: 749.33 g/mol
• Exact Mass: 748.29
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C(CCCCCNC)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1
• InChI: InChI=1S/C38H43ClF2N8O2S/c1-23(8-4-3-5-13-44-2)36(50)48-18-16-47(17-19-48)35-25-20-27(39)30(24-9-10-28(40)33-29(24)26(21-42)34(43)52-33)31(41)32(25)45-37(46-35)51-22-38-11-6-14-49(38)15-7-12-38/h9-10,20,44H,1,3-8,11-19,22,43H2,2H3
• InChIKey: BVFIXZOTVQZZSE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.33
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178153419) is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C(CCCCCNC)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is BVFIXZOTVQZZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF2N8O2S/c1-23(8-4-3-5-13-44-2)36(50)48-18-16-47(17-19-48)35-25-20-27(39)30(24-9-10-28(40)33-29(24)26(21-42)34(43)52-33)31(41)32(25)45-37(46-35)51-22-38-11-6-14-49(38)15-7-12-38/h9-10,20,44H,1,3-8,11-19,22,43H2,2H3.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 749.33 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[4-[7-(methylamino)-2-methylideneheptanoyl]piperazin-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178153419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).