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

C27H30FN11OS3 — CID 176568022

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

2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568022) has the molecular formula C27H30FN11OS3 and a molecular weight of 639.81 g/mol. Its IUPAC name is 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 176568022
• Molecular Formula: C27H30FN11OS3
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.18
• IUPAC Name: 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: CC(c1nsnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N
• InChI: InChI=1S/C27H30FN11OS3/c1-14(20-21(31)36-43-35-20)37(2)23-17(8-30)24(34-25(33-23)40-13-26-4-3-5-39(26)9-15(28)6-26)38-11-27(12-38)19-16(7-29)22(32)42-18(19)10-41-27/h14-15H,3-6,9-13,32H2,1-2H3,(H2,31,36)/t14?,15-,26+/m1/s1
• InChIKey: JTNDFORGBISUQT-BWPOFRNOSA-N
• XLogP: 3.41
• TPSA: 170.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568022) is 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is CC(c1nsnc1N)N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c1C#N.

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

The InChIKey is JTNDFORGBISUQT-BWPOFRNOSA-N. The full InChI is InChI=1S/C27H30FN11OS3/c1-14(20-21(31)36-43-35-20)37(2)23-17(8-30)24(34-25(33-23)40-13-26-4-3-5-39(26)9-15(28)6-26)38-11-27(12-38)19-16(7-29)22(32)42-18(19)10-41-27/h14-15H,3-6,9-13,32H2,1-2H3,(H2,31,36)/t14?,15-,26+/m1/s1.

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

2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 639.81 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).