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

C25H32N6O2 — CID 138746511

IUPAC3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2ccnc(OC)c2)c1NC(C)CC
InChIInChI=1S/C25H32N6O2/c1-6-16(3)30-24-21(29-15-18-10-12-27-22(13-18)32-5)14-20(31-23(24)17(4)26)19-9-8-11-28-25(19)33-7-2/h8-14,16,26,30H,6-7,15H2,1-5H3,(H,29,31)/b26-17+
InChIKeyDUSGSRFZVDELPH-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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine

3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine (PubChem CID 138746511) 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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine
PubChem CID138746511
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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2ccnc(OC)c2)c1NC(C)CC
InChIInChI=1S/C25H32N6O2/c1-6-16(3)30-24-21(29-15-18-10-12-27-22(13-18)32-5)14-20(31-23(24)17(4)26)19-9-8-11-28-25(19)33-7-2/h8-14,16,26,30H,6-7,15H2,1-5H3,(H,29,31)/b26-17+
InChIKeyDUSGSRFZVDELPH-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine (CID 138746511) is 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2ccnc(OC)c2)c1NC(C)CC.
What is the InChIKey of 3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine?
The InChIKey is DUSGSRFZVDELPH-YZSQISJMSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-6-16(3)30-24-21(29-15-18-10-12-27-22(13-18)32-5)14-20(31-23(24)17(4)26)19-9-8-11-28-25(19)33-7-2/h8-14,16,26,30H,6-7,15H2,1-5H3,(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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine?
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methoxy-4-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-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 138746511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).