2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C28H32FN11O2S2 — CID 176568483

About 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568483) has the molecular formula C28H32FN11O2S2 and a molecular weight of 637.77 g/mol. Its IUPAC name is 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568483
• Molecular Formula: C28H32FN11O2S2
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N)C(C)c1nonc1N
• InChI: InChI=1S/C28H32FN11O2S2/c1-3-40(15(2)21-22(32)37-42-36-21)25-18(9-31)24(34-26(35-25)41-14-27-5-4-6-39(27)10-16(29)7-27)38-12-28(13-38)20-17(8-30)23(33)44-19(20)11-43-28/h15-16H,3-7,10-14,33H2,1-2H3,(H2,32,37)/t15?,16-,27+/m1/s1
• InChIKey: RTMGEBYLCBFCQI-PBDNWICDSA-N
• XLogP: 3.33
• TPSA: 183.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568483) is 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is CCN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N)C(C)c1nonc1N.

What is the InChIKey of 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is RTMGEBYLCBFCQI-PBDNWICDSA-N. The full InChI is InChI=1S/C28H32FN11O2S2/c1-3-40(15(2)21-22(32)37-42-36-21)25-18(9-31)24(34-26(35-25)41-14-27-5-4-6-39(27)10-16(29)7-27)38-12-28(13-38)20-17(8-30)23(33)44-19(20)11-43-28/h15-16H,3-7,10-14,33H2,1-2H3,(H2,32,37)/t15?,16-,27+/m1/s1.

What are the key properties of 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 637.77 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).