2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H35ClF2N8O3S — CID 177000363

About 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000363) has the molecular formula C37H35ClF2N8O3S and a molecular weight of 745.26 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000363
• Molecular Formula: C37H35ClF2N8O3S
• Molecular Weight: 745.26 g/mol
• Exact Mass: 744.22
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)=C(C#N)C(=O)N1CC2(C1)CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCO2
• InChI: InChI=1S/C37H35ClF2N8O3S/c1-20(2)23(14-41)34(49)47-17-37(18-47)16-46(11-12-51-37)33-22-13-25(38)28(21-5-6-26(39)31-27(21)24(15-42)32(43)52-31)29(40)30(22)44-35(45-33)50-19-36-7-3-9-48(36)10-4-8-36/h5-6,13H,3-4,7-12,16-19,43H2,1-2H3
• InChIKey: WPTYQVPPLCCQDX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 144.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.26
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000363) is 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(C)=C(C#N)C(=O)N1CC2(C1)CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCO2.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is WPTYQVPPLCCQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF2N8O3S/c1-20(2)23(14-41)34(49)47-17-37(18-47)16-46(11-12-51-37)33-22-13-25(38)28(21-5-6-26(39)31-27(21)24(15-42)32(43)52-31)29(40)30(22)44-35(45-33)50-19-36-7-3-9-48(36)10-4-8-36/h5-6,13H,3-4,7-12,16-19,43H2,1-2H3.

What are the key properties of 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 745.26 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-(2-cyano-3-methylbut-2-enoyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177000363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).