N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine

C24H32F2N6O2 — CID 145234342

IUPACN-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C)CC2(F)F)cc1Nc1cc(N2CCOCC2)nc(OCC)n1
InChIInChI=1S/C24H32F2N6O2/c1-4-34-23-29-21(13-22(30-23)32-7-9-33-10-8-32)28-20-12-18(16(2)11-17(20)14-27)19-5-6-31(3)15-24(19,25)26/h11-14,19,27H,4-10,15H2,1-3H3,(H,28,29,30)/b27-14+
InChIKeyCFQMHFIGTYKRGZ-MZJWZYIUSA-N
MW474.56 g/mol
LogP3.82
Rot. Bonds7

About N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine

N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 145234342) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID145234342
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC NameN-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C)CC2(F)F)cc1Nc1cc(N2CCOCC2)nc(OCC)n1
InChIInChI=1S/C24H32F2N6O2/c1-4-34-23-29-21(13-22(30-23)32-7-9-33-10-8-32)28-20-12-18(16(2)11-17(20)14-27)19-5-6-31(3)15-24(19,25)26/h11-14,19,27H,4-10,15H2,1-3H3,(H,28,29,30)/b27-14+
InChIKeyCFQMHFIGTYKRGZ-MZJWZYIUSA-N
XLogP3.82
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methanimidoyl-4-methyl-5-piperidin-4-ylphenyl)-2-methoxy-6-morpholin-4-ylpyrimidin-4-amine;methanol
CID 145234182
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-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
CID 135278572
4-N-[5-(3-fluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-methoxypyrimidine-4,6-diamine
CID 155468926
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
[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
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
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
1-[6-[5-[(1R)-4-[aminomethyl(methyl)amino]-1-fluorobutyl]-2-methanimidoyl-4-methylanilino]-2-methoxypyrimidin-4-yl]azetidin-3-ol
CID 145234221
1-[5-[[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]piperidin-4-ol
CID 155469076
4-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-4-methanimidoyl-2-methylphenyl]-1-methylcyclohexan-1-ol
CID 135273479
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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine (CID 145234342) is N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCN(C)CC2(F)F)cc1Nc1cc(N2CCOCC2)nc(OCC)n1.
What is the InChIKey of N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is CFQMHFIGTYKRGZ-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H32F2N6O2/c1-4-34-23-29-21(13-22(30-23)32-7-9-33-10-8-32)28-20-12-18(16(2)11-17(20)14-27)19-5-6-31(3)15-24(19,25)26/h11-14,19,27H,4-10,15H2,1-3H3,(H,28,29,30)/b27-14+.
What are the key properties of N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine?
N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 474.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methanimidoyl-4-methylphenyl]-2-ethoxy-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145234342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).