2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide

C41H43F3N5O4PSTl- — CID 167381135

About 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide

2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide (PubChem CID 167381135) has the molecular formula C41H43F3N5O4PSTl- and a molecular weight of 994.24 g/mol. Its IUPAC name is 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide.

Molecular Properties

• Compound Name: 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide
• PubChem CID: 167381135
• Molecular Formula: C41H43F3N5O4PSTl-
• Molecular Weight: 994.24 g/mol
• Exact Mass: 994.25
• IUPAC Name: 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide
• SMILES: C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4c(F)c(OCOCc5ccccc5)cc5cccc(C#C[Tl])c45)ncc23)C1.P.[SH-]
• InChI: InChI=1S/C41H39F3N5O4.H3P.H2S.Tl/c1-3-27-12-7-13-28-18-31(53-25-51-22-26-10-5-4-6-11-26)34(43)33(32(27)28)37-35(44)36-30(20-45-37)38(48-16-8-14-40(2,50)23-48)47-39(46-36)52-24-41-15-9-17-49(41)21-29(42)19-41;;;/h4-7,10-13,18,20,29,50H,8-9,14-17,19,21-25H2,2H3;1H3;1H2;/p-1/t29-,40-,41+;;;/m1.../s1
• InChIKey: UBDAUBSNUVSLKE-DWSTWQQDSA-M
• XLogP: 6.25
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.24
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The IUPAC name of 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide (CID 167381135) is 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide.

What is the SMILES notation for 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The canonical SMILES for 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide is C[C@@]1(O)CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4c(F)c(OCOCc5ccccc5)cc5cccc(C#C[Tl])c45)ncc23)C1.P.[SH-].

What is the InChIKey of 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The InChIKey is UBDAUBSNUVSLKE-DWSTWQQDSA-M. The full InChI is InChI=1S/C41H39F3N5O4.H3P.H2S.Tl/c1-3-27-12-7-13-28-18-31(53-25-51-22-26-10-5-4-6-11-26)34(43)33(32(27)28)37-35(44)36-30(20-45-37)38(48-16-8-14-40(2,50)23-48)47-39(46-36)52-24-41-15-9-17-49(41)21-29(42)19-41;;;/h4-7,10-13,18,20,29,50H,8-9,14-17,19,21-25H2,2H3;1H3;1H2;/p-1/t29-,40-,41+;;;/m1.../s1.

What are the key properties of 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide has a molecular weight of 994.24 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-(phenylmethoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide is sourced from PubChem (CID 167381135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).