1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C26H27FN8O — CID 159920579

IUPAC1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(C)nc32)cc1
InChIInChI=1S/C26H27FN8O/c1-15-30-24(28)23-26(31-15)35(25(32-23)19-7-20(27)10-29-9-19)12-18-5-3-17(4-6-18)11-33-13-22-8-21(33)14-34(22)16(2)36/h3-7,9-10,21-22H,8,11-14H2,1-2H3,(H2,28,30,31)/t21-,22-/m0/s1
InChIKeyGAUPGNYOPLXLLS-VXKWHMMOSA-N
MW486.56 g/mol
LogP2.77
Rot. Bonds5

About 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 159920579) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID159920579
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(C)nc32)cc1
InChIInChI=1S/C26H27FN8O/c1-15-30-24(28)23-26(31-15)35(25(32-23)19-7-20(27)10-29-9-19)12-18-5-3-17(4-6-18)11-33-13-22-8-21(33)14-34(22)16(2)36/h3-7,9-10,21-22H,8,11-14H2,1-2H3,(H2,28,30,31)/t21-,22-/m0/s1
InChIKeyGAUPGNYOPLXLLS-VXKWHMMOSA-N
XLogP2.77
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Related Compounds

(3R)-1-(2-(1-((4-fluorophenyl)methyl)-1H-indol-2-yl)-3-methylimidazo(1,2-a)pyridine-7-carbonyl)piperidin-3-amine
CID 138578805
Vevorisertib
CID 71138858
9-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-9H-purin-6-amine
CID 11180086
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
1-{1-[8-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
CID 66802145
US10703755, Example 109
CID 132077032
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
Bay-985
CID 145925685
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pyridin-2-ylamine
CID 24745530

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 159920579) is 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cn2c(-c3cncc(F)c3)nc3c(N)nc(C)nc32)cc1.
What is the InChIKey of 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is GAUPGNYOPLXLLS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H27FN8O/c1-15-30-24(28)23-26(31-15)35(25(32-23)19-7-20(27)10-29-9-19)12-18-5-3-17(4-6-18)11-33-13-22-8-21(33)14-34(22)16(2)36/h3-7,9-10,21-22H,8,11-14H2,1-2H3,(H2,28,30,31)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 486.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 159920579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).