methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

C20H26N6O3 — CID 163253410

IUPACmethyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)[nH]n2)nc(NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C20H26N6O3/c1-10-3-16(26-25-10)22-15-6-14(18(27)29-2)21-19(23-15)24-17-12-4-11-5-13(17)9-20(28,7-11)8-12/h3,6,11-13,17,28H,4-5,7-9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyRZZVYBZWUZJPOI-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (PubChem CID 163253410) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
PubChem CID163253410
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Namemethyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)[nH]n2)nc(NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C20H26N6O3/c1-10-3-16(26-25-10)22-15-6-14(18(27)29-2)21-19(23-15)24-17-12-4-11-5-13(17)9-20(28,7-11)8-12/h3,6,11-13,17,28H,4-5,7-9H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyRZZVYBZWUZJPOI-UHFFFAOYSA-N
XLogP2.39
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate with MolForge

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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-[[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
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
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-methoxy-6-[(1-methylimidazol-4-yl)amino]pyrimidin-2-yl]amino]adamantan-1-ol
CID 163253366
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-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
CID 166928667
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-[2-(hydroxymethyl)-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[4,5-b]pyridin-3-yl]adamantan-1-ol
CID 175206591
4-[(5-hydroxy-2-adamantyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxamide;toluene
CID 143999950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (CID 163253410) is methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is COC(=O)c1cc(Nc2cc(C)[nH]n2)nc(NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The InChIKey is RZZVYBZWUZJPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-10-3-16(26-25-10)22-15-6-14(18(27)29-2)21-19(23-15)24-17-12-4-11-5-13(17)9-20(28,7-11)8-12/h3,6,11-13,17,28H,4-5,7-9H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-hydroxy-2-adamantyl)amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 163253410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).