[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate

C22H27F3N6O5 — CID 163253379

IUPAC[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate
SMILESCn1cnc(Nc2cc(OCCO)nc(NC3C4CC5CC3C(OC(=O)C(F)(F)F)C(O)(C5)C4)n2)c1
InChIInChI=1S/C22H27F3N6O5/c1-31-9-15(26-10-31)27-14-6-16(35-3-2-32)29-20(28-14)30-17-12-4-11-5-13(17)18(21(34,7-11)8-12)36-19(33)22(23,24)25/h6,9-13,17-18,32,34H,2-5,7-8H2,1H3,(H2,27,28,29,30)
InChIKeyZHTYZYHLGKROPL-UHFFFAOYSA-N
MW512.49 g/mol
LogP1.76
Rot. Bonds8

About [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate

[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate (PubChem CID 163253379) has the molecular formula C22H27F3N6O5 and a molecular weight of 512.49 g/mol. Its IUPAC name is [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate
PubChem CID163253379
Molecular FormulaC22H27F3N6O5
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC Name[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate
SMILESCn1cnc(Nc2cc(OCCO)nc(NC3C4CC5CC3C(OC(=O)C(F)(F)F)C(O)(C5)C4)n2)c1
InChIInChI=1S/C22H27F3N6O5/c1-31-9-15(26-10-31)27-14-6-16(35-3-2-32)29-20(28-14)30-17-12-4-11-5-13(17)18(21(34,7-11)8-12)36-19(33)22(23,24)25/h6,9-13,17-18,32,34H,2-5,7-8H2,1H3,(H2,27,28,29,30)
InChIKeyZHTYZYHLGKROPL-UHFFFAOYSA-N
XLogP1.76
TPSA143.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-[[4-methoxy-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253366
tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 167026595
4-[[4-[(1-methylimidazol-4-yl)amino]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166928408
methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 163253410
2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxyethanol
CID 114566256
4-[[4-(benzenesulfonyl)-6-[(1-methylimidazol-4-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 118641944
[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
CID 102065665
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
4-[[5-fluoro-4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253432
2-[2-fluoro-4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423498
2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[4-(trifluoromethyl)-2-pyridinyl]acetamide
CID 130423370
2-[6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyethanol
CID 106776341

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate (CID 163253379) is [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate is Cn1cnc(Nc2cc(OCCO)nc(NC3C4CC5CC3C(OC(=O)C(F)(F)F)C(O)(C5)C4)n2)c1.
What is the InChIKey of [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate?
The InChIKey is ZHTYZYHLGKROPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O5/c1-31-9-15(26-10-31)27-14-6-16(35-3-2-32)29-20(28-14)30-17-12-4-11-5-13(17)18(21(34,7-11)8-12)36-19(33)22(23,24)25/h6,9-13,17-18,32,34H,2-5,7-8H2,1H3,(H2,27,28,29,30).
What are the key properties of [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate?
[1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate has a molecular weight of 512.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[[4-(2-hydroxyethoxy)-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]-2-adamantyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163253379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).