2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane

C35H36CrF4N7OS- — CID 177212996

About 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane

2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane (PubChem CID 177212996) has the molecular formula C35H36CrF4N7OS- and a molecular weight of 730.78 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane
• PubChem CID: 177212996
• Molecular Formula: C35H36CrF4N7OS-
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.20
• IUPAC Name: 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane
• SMILES: CC.N#Cc1c(N)sc2c(F)ccc(-c3[c-]cc4c(N5CC6CC[C@@](C=C(F)F)(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.[Cr]
• InChI: InChI=1S/C33H30F4N7OS.C2H6.Cr/c34-23-6-5-19(25-22(14-38)29(39)46-28(23)25)20-3-4-21-27(26(20)37)40-31(45-17-33-8-1-11-44(33)12-2-9-33)41-30(21)43-15-18-7-10-32(16-43,42-18)13-24(35)36;1-2;/h4-6,13,18,42H,1-2,7-12,15-17,39H2;1-2H3;/q-1;;/t18?,32-;;/m1../s1
• InChIKey: LHGNORCPVWIRDR-DLQKRJKISA-N
• XLogP: 7.17
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane?

The IUPAC name of 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane (CID 177212996) is 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane.

What is the SMILES notation for 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane?

The canonical SMILES for 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane is CC.N#Cc1c(N)sc2c(F)ccc(-c3[c-]cc4c(N5CC6CC[C@@](C=C(F)F)(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12.[Cr].

What is the InChIKey of 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane?

The InChIKey is LHGNORCPVWIRDR-DLQKRJKISA-N. The full InChI is InChI=1S/C33H30F4N7OS.C2H6.Cr/c34-23-6-5-19(25-22(14-38)29(39)46-28(23)25)20-3-4-21-27(26(20)37)40-31(45-17-33-8-1-11-44(33)12-2-9-33)41-30(21)43-15-18-7-10-32(16-43,42-18)13-24(35)36;1-2;/h4-6,13,18,42H,1-2,7-12,15-17,39H2;1-2H3;/q-1;;/t18?,32-;;/m1../s1.

What are the key properties of 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane?

2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane has a molecular weight of 730.78 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6H-quinazolin-6-id-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;chromium;ethane is sourced from PubChem (CID 177212996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).