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

C28H33FN10OS2 — CID 177273146

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

5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile (PubChem CID 177273146) has the molecular formula C28H33FN10OS2 and a molecular weight of 608.77 g/mol. Its IUPAC name is 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile
• PubChem CID: 177273146
• Molecular Formula: C28H33FN10OS2
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.23
• IUPAC Name: 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile
• SMILES: CC(c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(CSc4sc(N)c(C#N)c43)C2)n1
• InChI: InChI=1S/C28H33FN10OS2/c1-16(18-5-3-7-33-21(18)31)37(2)24-34-25(36-26(35-24)40-14-28-6-4-8-39(28)11-17(29)9-28)38-12-27(13-38)15-41-23-20(27)19(10-30)22(32)42-23/h3,5,7,16-17H,4,6,8-9,11-15,32H2,1-2H3,(H2,31,33)/t16?,17-,28+/m1/s1
• InChIKey: PTBUPMRSPBXSIQ-JHLYMETGSA-N
• XLogP: 3.38
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile (CID 177273146) is 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile.

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

The canonical SMILES for 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile is CC(c1cccnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(CSc4sc(N)c(C#N)c43)C2)n1.

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

The InChIKey is PTBUPMRSPBXSIQ-JHLYMETGSA-N. The full InChI is InChI=1S/C28H33FN10OS2/c1-16(18-5-3-7-33-21(18)31)37(2)24-34-25(36-26(35-24)40-14-28-6-4-8-39(28)11-17(29)9-28)38-12-27(13-38)15-41-23-20(27)19(10-30)22(32)42-23/h3,5,7,16-17H,4,6,8-9,11-15,32H2,1-2H3,(H2,31,33)/t16?,17-,28+/m1/s1.

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

5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile has a molecular weight of 608.77 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile is sourced from PubChem (CID 177273146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).