2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine

C22H26N6O2S — CID 142604698

IUPAC2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2csc(C)n2)c1NC1COC1
InChIInChI=1S/C22H26N6O2S/c1-4-30-22-17(6-5-7-24-22)18-8-19(25-9-15-12-31-14(3)26-15)21(20(28-18)13(2)23)27-16-10-29-11-16/h5-8,12,16,23,27H,4,9-11H2,1-3H3,(H,25,28)/b23-13+
InChIKeyUXXRFYOEOVEKTL-YDZHTSKRSA-N
MW438.56 g/mol
LogP4.12
Rot. Bonds9

About 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine (PubChem CID 142604698) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
PubChem CID142604698
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2csc(C)n2)c1NC1COC1
InChIInChI=1S/C22H26N6O2S/c1-4-30-22-17(6-5-7-24-22)18-8-19(25-9-15-12-31-14(3)26-15)21(20(28-18)13(2)23)27-16-10-29-11-16/h5-8,12,16,23,27H,4,9-11H2,1-3H3,(H,25,28)/b23-13+
InChIKeyUXXRFYOEOVEKTL-YDZHTSKRSA-N
XLogP4.12
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.12
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-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine (CID 142604698) is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)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-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The canonical SMILES for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2csc(C)n2)c1NC1COC1.
What is the InChIKey of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
The InChIKey is UXXRFYOEOVEKTL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-4-30-22-17(6-5-7-24-22)18-8-19(25-9-15-12-31-14(3)26-15)21(20(28-18)13(2)23)27-16-10-29-11-16/h5-8,12,16,23,27H,4,9-11H2,1-3H3,(H,25,28)/b23-13+.
What are the key properties of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine?
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine has a molecular weight of 438.56 g/mol, XLogP of 4.12, 9 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-methyl-1,3-thiazol-4-yl)methyl]-3-N-(oxetan-3-yl)pyridine-3,4-diamine is sourced from PubChem (CID 142604698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).