tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

C26H36N6O5 — CID 167026595

IUPACtert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Nc2cc(OC3COC3)nc(NC3C4CC5CC3CC(O)(C5)C4)n2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O5/c1-14-5-20(31-32(14)24(33)37-25(2,3)4)27-19-8-21(36-18-12-35-13-18)29-23(28-19)30-22-16-6-15-7-17(22)11-26(34,9-15)10-16/h5,8,15-18,22,34H,6-7,9-13H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyREINXQGUPSZIIR-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 167026595) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID167026595
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Nametert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Nc2cc(OC3COC3)nc(NC3C4CC5CC3CC(O)(C5)C4)n2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N6O5/c1-14-5-20(31-32(14)24(33)37-25(2,3)4)27-19-8-21(36-18-12-35-13-18)29-23(28-19)30-22-16-6-15-7-17(22)11-26(34,9-15)10-16/h5,8,15-18,22,34H,6-7,9-13H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyREINXQGUPSZIIR-UHFFFAOYSA-N
XLogP3.64
TPSA132.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 155230012
methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 163253410
[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate
CID 163253379
N-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-4-chloro-N-methyl-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[2-[methyl-[(1S,5R)-9-propanoyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]amino]pyrazole-1-carboxylate;1-[(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one;diiodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;1-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one;propanoic acid
CID 159944278
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166926169
tert-butyl 4-[3-[3-[1-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoyl]-1,4-diazepane-1-carboxylate
CID 59658190
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166926165
4-[[5-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(1,3-oxazolidin-2-yl)pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253460
methyl (2R,4R)-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methyl-1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 165035508
4-[[4-[(1-methylimidazol-4-yl)amino]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166928408
tert-butyl 5-[(6-methoxy-2-methylsulfonylpyrimidin-4-yl)amino]-3-methylpyrazole-1-carboxylate
CID 71473226
tert-butyl 3-[4-(dimethylamino)cyclohexyl]oxypyrazole-1-carboxylate
CID 126655423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (CID 167026595) is tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is Cc1cc(Nc2cc(OC3COC3)nc(NC3C4CC5CC3CC(O)(C5)C4)n2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is REINXQGUPSZIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-14-5-20(31-32(14)24(33)37-25(2,3)4)27-19-8-21(36-18-12-35-13-18)29-23(28-19)30-22-16-6-15-7-17(22)11-26(34,9-15)10-16/h5,8,15-18,22,34H,6-7,9-13H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 167026595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).