tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H34F2N6O3 — CID 163809067

About tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163809067) has the molecular formula C30H34F2N6O3 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 163809067
• Molecular Formula: C30H34F2N6O3
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1nc(C)c2nc(C3=CN=CC(F)C3C)n(Cc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1
• InChI: InChI=1S/C30H34F2N6O3/c1-17-22(14-33-15-24(17)32)26-35-25-18(2)34-28(40-6)36-27(25)38(26)16-21-8-7-20(13-23(21)31)19-9-11-37(12-10-19)29(39)41-30(3,4)5/h7-9,13-15,17,24H,10-12,16H2,1-6H3
• InChIKey: NLRDJTQNGYEZIO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 94.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163809067) is tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1nc(C)c2nc(C3=CN=CC(F)C3C)n(Cc3ccc(C4=CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2n1.

What is the InChIKey of tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is NLRDJTQNGYEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O3/c1-17-22(14-33-15-24(17)32)26-35-25-18(2)34-28(40-6)36-27(25)38(26)16-21-8-7-20(13-23(21)31)19-9-11-37(12-10-19)29(39)41-30(3,4)5/h7-9,13-15,17,24H,10-12,16H2,1-6H3.

What are the key properties of tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-fluoro-4-[[8-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163809067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).