2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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

C27H31FN10O2S2 — CID 176637138

About 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 176637138) has the molecular formula C27H31FN10O2S2 and a molecular weight of 610.75 g/mol. Its IUPAC name is 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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: 176637138
• Molecular Formula: C27H31FN10O2S2
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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: CN(Cc1c(N)[nH]ccc1=O)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)n1
• InChI: InChI=1S/C27H31FN10O2S2/c1-36(10-17-18(39)3-5-32-21(17)30)23-33-24(35-25(34-23)40-14-26-4-2-6-38(26)9-15(28)7-26)37-12-27(13-37)20-16(8-29)22(31)42-19(20)11-41-27/h3,5,15H,2,4,6-7,9-14,31H2,1H3,(H3,30,32,39)/t15-,26+/m1/s1
• InChIKey: IZFNUWOAPKSGQT-WZQKQDCOSA-N
• XLogP: 2.21
• TPSA: 166.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 176637138) is 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 CN(Cc1c(N)[nH]ccc1=O)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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 IZFNUWOAPKSGQT-WZQKQDCOSA-N. The full InChI is InChI=1S/C27H31FN10O2S2/c1-36(10-17-18(39)3-5-32-21(17)30)23-33-24(35-25(34-23)40-14-26-4-2-6-38(26)9-15(28)7-26)37-12-27(13-37)20-16(8-29)22(31)42-19(20)11-41-27/h3,5,15H,2,4,6-7,9-14,31H2,1H3,(H3,30,32,39)/t15-,26+/m1/s1.

What are the key properties of 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 610.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-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 176637138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).