4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

C61H51F4N7O9 — CID 171106445

About 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106445) has the molecular formula C61H51F4N7O9 and a molecular weight of 1102.11 g/mol. Its IUPAC name is 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106445
• Molecular Formula: C61H51F4N7O9
• Molecular Weight: 1102.11 g/mol
• Exact Mass: 1101.37
• IUPAC Name: 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: Cc1c(-c2cc(O)cc3ccc(F)c(C#COc4cc(-c5oc(=O)c6c(OCc7ccccc7)nc(OC[C@@]78CCCN7C[C@H](F)C8)nc6c5C)c5c(F)cccc5c4)c23)oc(=O)c2c(N)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C61H51F4N7O9/c1-32-50-48(54(66)69-58(67-50)78-30-60-16-7-18-71(60)27-37(62)25-60)56(74)80-52(32)42-23-39(73)21-36-13-14-44(64)41(46(36)42)15-20-76-40-22-35-11-6-12-45(65)47(35)43(24-40)53-33(2)51-49(57(75)81-53)55(77-29-34-9-4-3-5-10-34)70-59(68-51)79-31-61-17-8-19-72(61)28-38(63)26-61/h3-6,9-14,21-24,37-38,73H,7-8,16-19,25-31H2,1-2H3,(H2,66,67,69)/t37-,38-,60+,61+/m1/s1
• InChIKey: VGMYDWVTDBEIBH-DMSXMCJMSA-N
• XLogP: 10.18
• TPSA: 201.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.11
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106445) is 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is Cc1c(-c2cc(O)cc3ccc(F)c(C#COc4cc(-c5oc(=O)c6c(OCc7ccccc7)nc(OC[C@@]78CCCN7C[C@H](F)C8)nc6c5C)c5c(F)cccc5c4)c23)oc(=O)c2c(N)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is VGMYDWVTDBEIBH-DMSXMCJMSA-N. The full InChI is InChI=1S/C61H51F4N7O9/c1-32-50-48(54(66)69-58(67-50)78-30-60-16-7-18-71(60)27-37(62)25-60)56(74)80-52(32)42-23-39(73)21-36-13-14-44(64)41(46(36)42)15-20-76-40-22-35-11-6-12-45(65)47(35)43(24-40)53-33(2)51-49(57(75)81-53)55(77-29-34-9-4-3-5-10-34)70-59(68-51)79-31-61-17-8-19-72(61)28-38(63)26-61/h3-6,9-14,21-24,37-38,73H,7-8,16-19,25-31H2,1-2H3,(H2,66,67,69)/t37-,38-,60+,61+/m1/s1.

What are the key properties of 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 1102.11 g/mol, XLogP of 10.18, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).