3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine

C25H32N6O2 — CID 138746699

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cncc(OC)c2)c1NC(C)CC
InChIInChI=1S/C25H32N6O2/c1-6-16(3)30-24-22(29-14-18-11-19(32-5)15-27-13-18)12-21(31-23(24)17(4)26)20-9-8-10-28-25(20)33-7-2/h8-13,15-16,26,30H,6-7,14H2,1-5H3,(H,29,31)/b26-17+
InChIKeyFIZYUMZEYFRNCJ-YZSQISJMSA-N
MW448.57 g/mol
LogP5.16
Rot. Bonds11

About 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine (PubChem CID 138746699) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine
PubChem CID138746699
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cncc(OC)c2)c1NC(C)CC
InChIInChI=1S/C25H32N6O2/c1-6-16(3)30-24-22(29-14-18-11-19(32-5)15-27-13-18)12-21(31-23(24)17(4)26)20-9-8-10-28-25(20)33-7-2/h8-13,15-16,26,30H,6-7,14H2,1-5H3,(H,29,31)/b26-17+
InChIKeyFIZYUMZEYFRNCJ-YZSQISJMSA-N
XLogP5.16
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine (CID 138746699) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cncc(OC)c2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine?
The InChIKey is FIZYUMZEYFRNCJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-6-16(3)30-24-22(29-14-18-11-19(32-5)15-27-13-18)12-21(31-23(24)17(4)26)20-9-8-10-28-25(20)33-7-2/h8-13,15-16,26,30H,6-7,14H2,1-5H3,(H,29,31)/b26-17+.
What are the key properties of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine has a molecular weight of 448.57 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methoxy-3-pyridinyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 138746699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).