2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium

C34H30F3N6O2Tl — CID 176855066

About 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium

2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium (PubChem CID 176855066) has the molecular formula C34H30F3N6O2Tl and a molecular weight of 816.03 g/mol. Its IUPAC name is 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium.

Molecular Properties

• Compound Name: 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium
• PubChem CID: 176855066
• Molecular Formula: C34H30F3N6O2Tl
• Molecular Weight: 816.03 g/mol
• Exact Mass: 816.21
• IUPAC Name: 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CC(=C(F)F)C5)nc3c2F)c2c(C#C[Tl])cccc2c1
• InChI: InChI=1S/C34H30F3N6O2.Tl/c1-2-19-5-3-6-20-11-24(44)12-25(27(19)20)29-28(35)30-26(14-38-29)32(42-16-22-7-8-23(17-42)39-22)41-33(40-30)45-18-34-9-4-10-43(34)15-21(13-34)31(36)37;/h3,5-6,11-12,14,22-23,39,44H,4,7-10,13,15-18H2
• InChIKey: LUSVGJBHJROJAV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.03
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium?

The IUPAC name of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium (CID 176855066) is 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium.

What is the SMILES notation for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium?

The canonical SMILES for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CC(=C(F)F)C5)nc3c2F)c2c(C#C[Tl])cccc2c1.

What is the InChIKey of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium?

The InChIKey is LUSVGJBHJROJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N6O2.Tl/c1-2-19-5-3-6-20-11-24(44)12-25(27(19)20)29-28(35)30-26(14-38-29)32(42-16-22-7-8-23(17-42)39-22)41-33(40-30)45-18-34-9-4-10-43(34)15-21(13-34)31(36)37;/h3,5-6,11-12,14,22-23,39,44H,4,7-10,13,15-18H2;.

What are the key properties of 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium?

2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium has a molecular weight of 816.03 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium is sourced from PubChem (CID 176855066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).