4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol

C22H29FN6O4 — CID 167026257

IUPAC4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(OC3COCC3O)c2F)n[nH]1
InChIInChI=1S/C22H29FN6O4/c1-10-2-16(29-28-10)24-19-17(23)20(33-15-9-32-8-14(15)30)27-21(26-19)25-18-12-3-11-4-13(18)7-22(31,5-11)6-12/h2,11-15,18,30-31H,3-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKLQRDXSPSADUSC-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.88
Rot. Bonds6

About 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol

4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol (PubChem CID 167026257) has the molecular formula C22H29FN6O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol.

Molecular Properties

Compound Name4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol
PubChem CID167026257
Molecular FormulaC22H29FN6O4
Molecular Weight460.51 g/mol
Exact Mass460.22
IUPAC Name4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(OC3COCC3O)c2F)n[nH]1
InChIInChI=1S/C22H29FN6O4/c1-10-2-16(29-28-10)24-19-17(23)20(33-15-9-32-8-14(15)30)27-21(26-19)25-18-12-3-11-4-13(18)7-22(31,5-11)6-12/h2,11-15,18,30-31H,3-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyKLQRDXSPSADUSC-UHFFFAOYSA-N
XLogP1.88
TPSA137.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-fluoro-4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253432
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-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166926169
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166926165
methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
CID 163253410
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928667
4-[[7-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928756
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928671
tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 167026595
4-[[5-methyl-2-(3-pyrimidin-2-yloxyanilino)pyrimidin-4-yl]amino]adamantan-1-ol
CID 123142363
4-[[4-methoxy-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253366
4-[[4-[(1-methylimidazol-4-yl)amino]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]adamantan-1-ol
CID 166928408

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol?
The IUPAC name of 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol (CID 167026257) is 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol.
What is the SMILES notation for 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol?
The canonical SMILES for 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol is Cc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc(OC3COCC3O)c2F)n[nH]1.
What is the InChIKey of 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol?
The InChIKey is KLQRDXSPSADUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O4/c1-10-2-16(29-28-10)24-19-17(23)20(33-15-9-32-8-14(15)30)27-21(26-19)25-18-12-3-11-4-13(18)7-22(31,5-11)6-12/h2,11-15,18,30-31H,3-9H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol?
4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol has a molecular weight of 460.51 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]oxyoxolan-3-ol is sourced from PubChem (CID 167026257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).