2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile

C35H36F2N9O2S+ — CID 176874748

About 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile

2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile (PubChem CID 176874748) has the molecular formula C35H36F2N9O2S+ and a molecular weight of 684.80 g/mol. Its IUPAC name is 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile
• PubChem CID: 176874748
• Molecular Formula: C35H36F2N9O2S+
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.27
• IUPAC Name: 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3cc(-c4ccc(F)c5sc(N)[n+](C#N)c45)c(C#N)cc23)C1CC
• InChI: InChI=1S/C35H35F2N9O2S/c1-4-27-28(9-12-45(27)29(47)5-2)43(3)32-24-13-20(16-38)23(22-7-8-25(37)31-30(22)46(19-39)33(40)49-31)14-26(24)41-34(42-32)48-18-35-10-6-11-44(35)17-21(36)15-35/h5,7-8,13-14,21,27-28,40H,2,4,6,9-12,15,17-18H2,1,3H3/p+1
• InChIKey: PCLDNRFXSKEFDC-UHFFFAOYSA-O
• XLogP: 4.68
• TPSA: 139.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile (CID 176874748) is 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3cc(-c4ccc(F)c5sc(N)[n+](C#N)c45)c(C#N)cc23)C1CC.

What is the InChIKey of 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile?

The InChIKey is PCLDNRFXSKEFDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35F2N9O2S/c1-4-27-28(9-12-45(27)29(47)5-2)43(3)32-24-13-20(16-38)23(22-7-8-25(37)31-30(22)46(19-39)33(40)49-31)14-26(24)41-34(42-32)48-18-35-10-6-11-44(35)17-21(36)15-35/h5,7-8,13-14,21,27-28,40H,2,4,6,9-12,15,17-18H2,1,3H3/p+1.

What are the key properties of 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile?

2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile has a molecular weight of 684.80 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-cyano-4-[(2-ethyl-1-prop-2-enoylpyrrolidin-3-yl)-methylamino]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-3-ium-3-carbonitrile is sourced from PubChem (CID 176874748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).