1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol

C21H28N6O2 — CID 155469076

IUPAC1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
SMILES[H]/N=C/c1cc(C)c(N2CCC(O)CC2)cc1Nc1cc(N2CC(O)C2)nc(C)n1
InChIInChI=1S/C21H28N6O2/c1-13-7-15(10-22)18(8-19(13)26-5-3-16(28)4-6-26)25-20-9-21(24-14(2)23-20)27-11-17(29)12-27/h7-10,16-17,22,28-29H,3-6,11-12H2,1-2H3,(H,23,24,25)/b22-10+
InChIKeyBRKFKMYSLHQMRH-LSHDLFTRSA-N
MW396.50 g/mol
LogP1.98
Rot. Bonds5

About 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol

1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol (PubChem CID 155469076) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
PubChem CID155469076
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
SMILES[H]/N=C/c1cc(C)c(N2CCC(O)CC2)cc1Nc1cc(N2CC(O)C2)nc(C)n1
InChIInChI=1S/C21H28N6O2/c1-13-7-15(10-22)18(8-19(13)26-5-3-16(28)4-6-26)25-20-9-21(24-14(2)23-20)27-11-17(29)12-27/h7-10,16-17,22,28-29H,3-6,11-12H2,1-2H3,(H,23,24,25)/b22-10+
InChIKeyBRKFKMYSLHQMRH-LSHDLFTRSA-N
XLogP1.98
TPSA108.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclobutyl-2-methanimidoylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 138550142
1-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-4-ol
CID 126485876
1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
CID 145234221
1-[6-[5-(6-fluoro-1-methyl-2,3,4,7-tetrahydroazepin-4-yl)-2-methanimidoyl-4-methylanilino]-2-methylpyrimidin-4-yl]-3-(hydroxymethyl)piperidin-4-one
CID 155469044
4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
CID 135273479
1-[6-[(1-ethenyl-2-methyl-2H-pyridin-4-yl)amino]-2-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 142336989
N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 135278572
1-(6-hydrazinyl-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 80919413
(3R)-1-[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 167833801
[4-[6-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 135278541
methyl 3-[6-(2-methanimidoyl-4-methyl-5-propan-2-yloxyanilino)-2-methoxypyrimidin-4-yl]-3-azabicyclo[3.1.1]heptane-6-carboxylate
CID 135273532
N-(2-methanimidoyl-4-methyl-5-piperidin-4-ylphenyl)-2-methoxy-6-morpholin-4-ylpyrimidin-4-amine;methanol
CID 145234182

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol?
The IUPAC name of 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol (CID 155469076) is 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol.
What is the SMILES notation for 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol?
The canonical SMILES for 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol is [H]/N=C/c1cc(C)c(N2CCC(O)CC2)cc1Nc1cc(N2CC(O)C2)nc(C)n1.
What is the InChIKey of 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol?
The InChIKey is BRKFKMYSLHQMRH-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-13-7-15(10-22)18(8-19(13)26-5-3-16(28)4-6-26)25-20-9-21(24-14(2)23-20)27-11-17(29)12-27/h7-10,16-17,22,28-29H,3-6,11-12H2,1-2H3,(H,23,24,25)/b22-10+.
What are the key properties of 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol?
1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol has a molecular weight of 396.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol is sourced from PubChem (CID 155469076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).