2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C31H35F2N11OS2 — CID 176568029

About 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568029) has the molecular formula C31H35F2N11OS2 and a molecular weight of 679.83 g/mol. Its IUPAC name is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568029
• Molecular Formula: C31H35F2N11OS2
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.24
• IUPAC Name: 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCNCC3)CC2(F)F)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N
• InChI: InChI=1S/C31H35F2N11OS2/c1-18(19-4-3-5-39-24(19)36)42(2)26-21(11-35)27(44-15-30(16-44)23-20(10-34)25(37)47-22(23)12-46-30)41-28(40-26)45-17-29(13-31(29,32)33)14-43-8-6-38-7-9-43/h3-5,18,38H,6-9,12-17,37H2,1-2H3,(H2,36,39)/t18-,29?/m1/s1
• InChIKey: MXBUHFLIIJNXDE-QHSQBYJISA-N
• XLogP: 3.31
• TPSA: 169.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568029) is 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(OCC2(CN3CCNCC3)CC2(F)F)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N.

What is the InChIKey of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is MXBUHFLIIJNXDE-QHSQBYJISA-N. The full InChI is InChI=1S/C31H35F2N11OS2/c1-18(19-4-3-5-39-24(19)36)42(2)26-21(11-35)27(44-15-30(16-44)23-20(10-34)25(37)47-22(23)12-46-30)41-28(40-26)45-17-29(13-31(29,32)33)14-43-8-6-38-7-9-43/h3-5,18,38H,6-9,12-17,37H2,1-2H3,(H2,36,39)/t18-,29?/m1/s1.

What are the key properties of 2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 679.83 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 14 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-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).