3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine

C23H27N7O2 — CID 178061782

IUPAC3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine
SMILES[H]/N=C/c1c(OC2CN(C3COC3)C2)cc(Nc2cc(-c3ccccc3)nn2C)nc1NC
InChIInChI=1S/C23H27N7O2/c1-25-23-18(10-24)20(32-17-11-30(12-17)16-13-31-14-16)9-21(27-23)26-22-8-19(28-29(22)2)15-6-4-3-5-7-15/h3-10,16-17,24H,11-14H2,1-2H3,(H2,25,26,27)/b24-10+
InChIKeyZQTKJEKLEDWVPS-YSURURNPSA-N
MW433.52 g/mol
LogP2.73
Rot. Bonds8

About 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine

3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine (PubChem CID 178061782) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine.

Molecular Properties

Compound Name3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine
PubChem CID178061782
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine
SMILES[H]/N=C/c1c(OC2CN(C3COC3)C2)cc(Nc2cc(-c3ccccc3)nn2C)nc1NC
InChIInChI=1S/C23H27N7O2/c1-25-23-18(10-24)20(32-17-11-30(12-17)16-13-31-14-16)9-21(27-23)26-22-8-19(28-29(22)2)15-6-4-3-5-7-15/h3-10,16-17,24H,11-14H2,1-2H3,(H2,25,26,27)/b24-10+
InChIKeyZQTKJEKLEDWVPS-YSURURNPSA-N
XLogP2.73
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.73
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 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine?
The IUPAC name of 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine (CID 178061782) is 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine.
What is the SMILES notation for 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine?
The canonical SMILES for 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine is [H]/N=C/c1c(OC2CN(C3COC3)C2)cc(Nc2cc(-c3ccccc3)nn2C)nc1NC.
What is the InChIKey of 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine?
The InChIKey is ZQTKJEKLEDWVPS-YSURURNPSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-25-23-18(10-24)20(32-17-11-30(12-17)16-13-31-14-16)9-21(27-23)26-22-8-19(28-29(22)2)15-6-4-3-5-7-15/h3-10,16-17,24H,11-14H2,1-2H3,(H2,25,26,27)/b24-10+.
What are the key properties of 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine?
3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine has a molecular weight of 433.52 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-2-N-methyl-6-N-(1-methyl-3-phenylpyrazol-5-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]oxypyridine-2,6-diamine is sourced from PubChem (CID 178061782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).