N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine

C26H36N6O2 — CID 135278572

IUPACN-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOCC2)nc(C)n1
InChIInChI=1S/C26H36N6O2/c1-17-10-21(14-27)24(12-23(17)20-4-5-32(18(2)11-20)22-15-34-16-22)30-25-13-26(29-19(3)28-25)31-6-8-33-9-7-31/h10,12-14,18,20,22,27H,4-9,11,15-16H2,1-3H3,(H,28,29,30)/b27-14+
InChIKeySCPFYFKAINNYSA-MZJWZYIUSA-N
MW464.61 g/mol
LogP3.64
Rot. Bonds6

About N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine

N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 135278572) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID135278572
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC NameN-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOCC2)nc(C)n1
InChIInChI=1S/C26H36N6O2/c1-17-10-21(14-27)24(12-23(17)20-4-5-32(18(2)11-20)22-15-34-16-22)30-25-13-26(29-19(3)28-25)31-6-8-33-9-7-31/h10,12-14,18,20,22,27H,4-9,11,15-16H2,1-3H3,(H,28,29,30)/b27-14+
InChIKeySCPFYFKAINNYSA-MZJWZYIUSA-N
XLogP3.64
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 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) is N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCN(C3COC3)C(C)C2)cc1Nc1cc(N2CCOCC2)nc(C)n1.
What is the InChIKey of N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is SCPFYFKAINNYSA-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-17-10-21(14-27)24(12-23(17)20-4-5-32(18(2)11-20)22-15-34-16-22)30-25-13-26(29-19(3)28-25)31-6-8-33-9-7-31/h10,12-14,18,20,22,27H,4-9,11,15-16H2,1-3H3,(H,28,29,30)/b27-14+.
What are the key properties of N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine?
N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 464.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-4-methyl-5-[2-methyl-1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methyl-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 135278572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).