1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol

C25H34N6O3 — CID 145234188

IUPAC1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2)cc1Nc1cc(N2CC(C)(O)C2)nc(OC)n1
InChIInChI=1S/C25H34N6O3/c1-16-8-18(11-26)21(9-20(16)17-4-6-30(7-5-17)19-12-34-13-19)27-22-10-23(29-24(28-22)33-3)31-14-25(2,32)15-31/h8-11,17,19,26,32H,4-7,12-15H2,1-3H3,(H,27,28,29)/b26-11+
InChIKeyAYVWFXHBFPVMPQ-KBKYJPHKSA-N
MW466.59 g/mol
LogP2.68
Rot. Bonds7

About 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol

1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol (PubChem CID 145234188) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
PubChem CID145234188
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol
SMILES[H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2)cc1Nc1cc(N2CC(C)(O)C2)nc(OC)n1
InChIInChI=1S/C25H34N6O3/c1-16-8-18(11-26)21(9-20(16)17-4-6-30(7-5-17)19-12-34-13-19)27-22-10-23(29-24(28-22)33-3)31-14-25(2,32)15-31/h8-11,17,19,26,32H,4-7,12-15H2,1-3H3,(H,27,28,29)/b26-11+
InChIKeyAYVWFXHBFPVMPQ-KBKYJPHKSA-N
XLogP2.68
TPSA106.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol?
The IUPAC name of 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) is 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol is [H]/N=C/c1cc(C)c(C2CCN(C3COC3)CC2)cc1Nc1cc(N2CC(C)(O)C2)nc(OC)n1.
What is the InChIKey of 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol?
The InChIKey is AYVWFXHBFPVMPQ-KBKYJPHKSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-16-8-18(11-26)21(9-20(16)17-4-6-30(7-5-17)19-12-34-13-19)27-22-10-23(29-24(28-22)33-3)31-14-25(2,32)15-31/h8-11,17,19,26,32H,4-7,12-15H2,1-3H3,(H,27,28,29)/b26-11+.
What are the key properties of 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol?
1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol has a molecular weight of 466.59 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-2-methoxypyrimidin-4-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 145234188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).