2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine

C24H28N6O3 — CID 138746818

IUPAC2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cccnc2OC)c1NC1COC1
InChIInChI=1S/C24H28N6O3/c1-4-33-24-18(8-6-10-27-24)19-11-20(28-12-16-7-5-9-26-23(16)31-3)22(21(30-19)15(2)25)29-17-13-32-14-17/h5-11,17,25,29H,4,12-14H2,1-3H3,(H,28,30)/b25-15+
InChIKeyLWKMAOPQFDSIHC-MFKUBSTISA-N
MW448.53 g/mol
LogP3.76
Rot. Bonds10

About 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine (PubChem CID 138746818) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
PubChem CID138746818
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cccnc2OC)c1NC1COC1
InChIInChI=1S/C24H28N6O3/c1-4-33-24-18(8-6-10-27-24)19-11-20(28-12-16-7-5-9-26-23(16)31-3)22(21(30-19)15(2)25)29-17-13-32-14-17/h5-11,17,25,29H,4,12-14H2,1-3H3,(H,28,30)/b25-15+
InChIKeyLWKMAOPQFDSIHC-MFKUBSTISA-N
XLogP3.76
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.76
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 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine (CID 138746818) is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine.
What is the SMILES notation for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The canonical SMILES for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cccnc2OC)c1NC1COC1.
What is the InChIKey of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The InChIKey is LWKMAOPQFDSIHC-MFKUBSTISA-N. The full InChI is InChI=1S/C24H28N6O3/c1-4-33-24-18(8-6-10-27-24)19-11-20(28-12-16-7-5-9-26-23(16)31-3)22(21(30-19)15(2)25)29-17-13-32-14-17/h5-11,17,25,29H,4,12-14H2,1-3H3,(H,28,30)/b25-15+.
What are the key properties of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine has a molecular weight of 448.53 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-3-pyridinyl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine is sourced from PubChem (CID 138746818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).