2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile

C46H45ClF6N10S2 — CID 165081582

About 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile

2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile (PubChem CID 165081582) has the molecular formula C46H45ClF6N10S2 and a molecular weight of 951.51 g/mol. Its IUPAC name is 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile
• PubChem CID: 165081582
• Molecular Formula: C46H45ClF6N10S2
• Molecular Weight: 951.51 g/mol
• Exact Mass: 950.29
• IUPAC Name: 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(NC2CCC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)c1.N#CCc1cccc(NC2CCC3(CNC3)C2)c1
• InChI: InChI=1S/C23H22F3N5S.C15H19N3.C8H4ClF3N2S/c24-23(25,26)11-18-9-19-20(28-14-29-21(19)32-18)31-12-22(13-31)6-4-17(10-22)30-16-3-1-2-15(8-16)5-7-27;16-7-5-12-2-1-3-13(8-12)18-14-4-6-15(9-14)10-17-11-15;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,8-9,14,17,30H,4-6,10-13H2;1-3,8,14,17-18H,4-6,9-11H2;1,3H,2H2
• InChIKey: VFGHEOZPKCBGLL-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 138.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.51
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile?

The IUPAC name of 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile (CID 165081582) is 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile.

What is the SMILES notation for 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile?

The canonical SMILES for 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(NC2CCC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)c1.N#CCc1cccc(NC2CCC3(CNC3)C2)c1.

What is the InChIKey of 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile?

The InChIKey is VFGHEOZPKCBGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5S.C15H19N3.C8H4ClF3N2S/c24-23(25,26)11-18-9-19-20(28-14-29-21(19)32-18)31-12-22(13-31)6-4-17(10-22)30-16-3-1-2-15(8-16)5-7-27;16-7-5-12-2-1-3-13(8-12)18-14-4-6-15(9-14)10-17-11-15;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,8-9,14,17,30H,4-6,10-13H2;1-3,8,14,17-18H,4-6,9-11H2;1,3H,2H2.

What are the key properties of 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile?

2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile has a molecular weight of 951.51 g/mol, XLogP of 11.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-azaspiro[3.4]octan-6-ylamino)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 165081582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).