5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide

C27H26FN7O3 — CID 145389749

IUPAC5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(O[C@@]45CN6CCC4C5C6)cc3F)c2n1
InChIInChI=1S/C27H26FN7O3/c1-14-22-25(33-26(31-14)37-2)35(24(32-22)15-4-6-21(23(29)36)30-10-15)11-16-3-5-17(9-20(16)28)38-27-13-34-8-7-18(27)19(27)12-34/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3,(H2,29,36)/t18?,19?,27-/m0/s1
InChIKeyNWSICRHBPIOUOD-BNXSYVIRSA-N
MW515.55 g/mol
LogP2.57
Rot. Bonds7

About 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide

5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (PubChem CID 145389749) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
PubChem CID145389749
Molecular FormulaC27H26FN7O3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
SMILESCOc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(O[C@@]45CN6CCC4C5C6)cc3F)c2n1
InChIInChI=1S/C27H26FN7O3/c1-14-22-25(33-26(31-14)37-2)35(24(32-22)15-4-6-21(23(29)36)30-10-15)11-16-3-5-17(9-20(16)28)38-27-13-34-8-7-18(27)19(27)12-34/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3,(H2,29,36)/t18?,19?,27-/m0/s1
InChIKeyNWSICRHBPIOUOD-BNXSYVIRSA-N
XLogP2.57
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide (CID 145389749) is 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is COc1nc(C)c2nc(-c3ccc(C(N)=O)nc3)n(Cc3ccc(O[C@@]45CN6CCC4C5C6)cc3F)c2n1.
What is the InChIKey of 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
The InChIKey is NWSICRHBPIOUOD-BNXSYVIRSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-14-22-25(33-26(31-14)37-2)35(24(32-22)15-4-6-21(23(29)36)30-10-15)11-16-3-5-17(9-20(16)28)38-27-13-34-8-7-18(27)19(27)12-34/h3-6,9-10,18-19H,7-8,11-13H2,1-2H3,(H2,29,36)/t18?,19?,27-/m0/s1.
What are the key properties of 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide?
5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[[4-[[(1S)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 145389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).