2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile

C31H36FN11OS — CID 176568133

About 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568133) has the molecular formula C31H36FN11OS and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568133
• Molecular Formula: C31H36FN11OS
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.28
• IUPAC Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile
• SMILES: C[C@H](c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)c2c(sc(N)c2C#N)CN3C)c1C#N
• InChI: InChI=1S/C31H36FN11OS/c1-18(20-6-4-8-37-25(20)35)41(3)27-22(12-34)28(39-29(38-27)44-17-30-7-5-9-43(30)13-19(32)10-30)42-15-31(16-42)24-21(11-33)26(36)45-23(24)14-40(31)2/h4,6,8,18-19H,5,7,9-10,13-17,36H2,1-3H3,(H2,35,37)/t18-,19-,30+/m1/s1
• InChIKey: QQAVXPKWOTUSRU-CVOJIUGNSA-N
• XLogP: 3.15
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile (CID 176568133) is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile.

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

The canonical SMILES for 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)c2c(sc(N)c2C#N)CN3C)c1C#N.

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

The InChIKey is QQAVXPKWOTUSRU-CVOJIUGNSA-N. The full InChI is InChI=1S/C31H36FN11OS/c1-18(20-6-4-8-37-25(20)35)41(3)27-22(12-34)28(39-29(38-27)44-17-30-7-5-9-43(30)13-19(32)10-30)42-15-31(16-42)24-21(11-33)26(36)45-23(24)14-40(31)2/h4,6,8,18-19H,5,7,9-10,13-17,36H2,1-3H3,(H2,35,37)/t18-,19-,30+/m1/s1.

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

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile has a molecular weight of 629.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).