2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C24H25FN10OS2 — CID 176637119

About 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176637119) has the molecular formula C24H25FN10OS2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176637119
• Molecular Formula: C24H25FN10OS2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: N#CCN(CC#N)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)n1
• InChI: InChI=1S/C24H25FN10OS2/c25-15-8-23(2-1-5-35(23)10-15)14-36-22-31-20(33(6-3-26)7-4-27)30-21(32-22)34-12-24(13-34)18-16(9-28)19(29)38-17(18)11-37-24/h15H,1-2,5-8,10-14,29H2/t15-,23+/m1/s1
• InChIKey: RKZCIIFLZBENLJ-CMJOXMDJSA-N
• XLogP: 2.16
• TPSA: 155.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176637119) is 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

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

The canonical SMILES for 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is N#CCN(CC#N)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)n1.

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

The InChIKey is RKZCIIFLZBENLJ-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H25FN10OS2/c25-15-8-23(2-1-5-35(23)10-15)14-36-22-31-20(33(6-3-26)7-4-27)30-21(32-22)34-12-24(13-34)18-16(9-28)19(29)38-17(18)11-37-24/h15H,1-2,5-8,10-14,29H2/t15-,23+/m1/s1.

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

2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 552.67 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).