[5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium

C31H30ClF3N7O4STl — CID 167381155

About [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium

[5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium (PubChem CID 167381155) has the molecular formula C31H30ClF3N7O4STl and a molecular weight of 893.52 g/mol. Its IUPAC name is [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium.

Molecular Properties

• Compound Name: [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium
• PubChem CID: 167381155
• Molecular Formula: C31H30ClF3N7O4STl
• Molecular Weight: 893.52 g/mol
• Exact Mass: 893.15
• IUPAC Name: [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium
• SMILES: O=S1(=O)NC[C@]2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O[Tl])cc6ccc(F)c(Cl)c56)ncc34)C2)N1
• InChI: InChI=1S/C31H31ClF3N7O4S.Tl/c32-24-22(34)4-3-17-9-19(43)10-20(23(17)24)26-25(35)27-21(12-36-26)28(41-7-1-5-30(15-41)14-37-47(44,45)40-30)39-29(38-27)46-16-31-6-2-8-42(31)13-18(33)11-31;/h3-4,9-10,12,18,37,40,43H,1-2,5-8,11,13-16H2;/q;+1/p-1/t18-,30+,31+;/m1./s1
• InChIKey: XWHVRIVLGMEYML-HLXDDDNCSA-M
• XLogP: 3.97
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.52
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium?

The IUPAC name of [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium (CID 167381155) is [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium.

What is the SMILES notation for [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium?

The canonical SMILES for [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium is O=S1(=O)NC[C@]2(CCCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cc(O[Tl])cc6ccc(F)c(Cl)c56)ncc34)C2)N1.

What is the InChIKey of [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium?

The InChIKey is XWHVRIVLGMEYML-HLXDDDNCSA-M. The full InChI is InChI=1S/C31H31ClF3N7O4S.Tl/c32-24-22(34)4-3-17-9-19(43)10-20(23(17)24)26-25(35)27-21(12-36-26)28(41-7-1-5-30(15-41)14-37-47(44,45)40-30)39-29(38-27)46-16-31-6-2-8-42(31)13-18(33)11-31;/h3-4,9-10,12,18,37,40,43H,1-2,5-8,11,13-16H2;/q;+1/p-1/t18-,30+,31+;/m1./s1.

What are the key properties of [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium?

[5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium has a molecular weight of 893.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-4-[4-[(5R)-2,2-dioxo-2λ6-thia-1,3,9-triazaspiro[4.5]decan-9-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-yl]oxythallium is sourced from PubChem (CID 167381155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).