[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

C27H38N6O3 — CID 135278541

IUPAC[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
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOC(CO)C2)nc(C)n1
InChIInChI=1S/C27H38N6O3/c1-17-8-21(12-28)25(10-24(17)20-4-5-33(18(2)9-20)22-15-35-16-22)31-26-11-27(30-19(3)29-26)32-6-7-36-23(13-32)14-34/h8,10-12,18,20,22-23,28,34H,4-7,9,13-16H2,1-3H3,(H,29,30,31)/b28-12+
InChIKeyVAWQMWQGVYYXSG-KVSWJAHQSA-N
MW494.64 g/mol
LogP3.00
Rot. Bonds7

About [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

[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 (PubChem CID 135278541) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135278541
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name[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
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOC(CO)C2)nc(C)n1
InChIInChI=1S/C27H38N6O3/c1-17-8-21(12-28)25(10-24(17)20-4-5-33(18(2)9-20)22-15-35-16-22)31-26-11-27(30-19(3)29-26)32-6-7-36-23(13-32)14-34/h8,10-12,18,20,22-23,28,34H,4-7,9,13-16H2,1-3H3,(H,29,30,31)/b28-12+
InChIKeyVAWQMWQGVYYXSG-KVSWJAHQSA-N
XLogP3.00
TPSA106.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
CID 145234188
N-(2-methanimidoyl-4-methyl-5-piperidin-4-ylphenyl)-2-methoxy-6-morpholin-4-ylpyrimidin-4-amine;methanol
CID 145234182
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-[6-(ethylamino)-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 81218197
N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
CID 135273877
1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
CID 155469076
tert-butyl 4-[5-[[6-[2-(hydroxymethyl)-3-methylmorpholin-4-yl]-2-methoxypyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidine-1-carboxylate
CID 135278565
[4-[2-methyl-6-[5-methyl-6-[1-(3-methyloxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 153301781
4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
CID 135273479
[(2S)-4-(6-iodo-2-methylpyrimidin-4-yl)morpholin-2-yl]methanol
CID 126485957
[(2S)-4-[2-methyl-6-[5-methyl-6-(oxan-3-yl)indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485704

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOC(CO)C2)nc(C)n1.
What is the InChIKey of [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?
The InChIKey is VAWQMWQGVYYXSG-KVSWJAHQSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-17-8-21(12-28)25(10-24(17)20-4-5-33(18(2)9-20)22-15-35-16-22)31-26-11-27(30-19(3)29-26)32-6-7-36-23(13-32)14-34/h8,10-12,18,20,22-23,28,34H,4-7,9,13-16H2,1-3H3,(H,29,30,31)/b28-12+.
What are the key properties of [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?
[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 has a molecular weight of 494.64 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135278541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).