2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide

C41H46F3N6O5PSTl- — CID 176748154

About 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide

2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide (PubChem CID 176748154) has the molecular formula C41H46F3N6O5PSTl- and a molecular weight of 1027.27 g/mol. Its IUPAC name is 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide.

Molecular Properties

• Compound Name: 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide
• PubChem CID: 176748154
• Molecular Formula: C41H46F3N6O5PSTl-
• Molecular Weight: 1027.27 g/mol
• Exact Mass: 1027.27
• IUPAC Name: 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Tl])cccc2c1.P.[SH-]
• InChI: InChI=1S/C41H42F3N6O5.H3P.H2S.Tl/c1-6-25-9-7-10-26-17-29(54-24-52-5)18-30(33(25)26)34-32(43)19-31-36(35(34)44)46-38(53-23-41-12-8-14-49(41)21-27(42)20-41)47-37(31)48-15-16-50(28(22-48)11-13-45)39(51)55-40(2,3)4;;;/h7,9-10,17-19,27-28H,8,11-12,14-16,20-24H2,2-5H3;1H3;1H2;/p-1/t27-,28+,41+;;;/m1.../s1
• InChIKey: JLYDMEPQWZCZEW-FJYLUFOLSA-M
• XLogP: 6.27
• TPSA: 113.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.27
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The IUPAC name of 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide (CID 176748154) is 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide.

What is the SMILES notation for 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The canonical SMILES for 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide is COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Tl])cccc2c1.P.[SH-].

What is the InChIKey of 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

The InChIKey is JLYDMEPQWZCZEW-FJYLUFOLSA-M. The full InChI is InChI=1S/C41H42F3N6O5.H3P.H2S.Tl/c1-6-25-9-7-10-26-17-29(54-24-52-5)18-30(33(25)26)34-32(43)19-31-36(35(34)44)46-38(53-23-41-12-8-14-49(41)21-27(42)20-41)47-37(31)48-15-16-50(28(22-48)11-13-45)39(51)55-40(2,3)4;;;/h7,9-10,17-19,27-28H,8,11-12,14-16,20-24H2,2-5H3;1H3;1H2;/p-1/t27-,28+,41+;;;/m1.../s1.

What are the key properties of 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide?

2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide has a molecular weight of 1027.27 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-(methoxymethoxy)naphthalen-1-yl]ethynylthallium;phosphane;sulfanide is sourced from PubChem (CID 176748154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).