4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine

C22H29N7O — CID 138746919

IUPAC4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2cc(C)n(C)n2)c1NC(C)C
InChIInChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(21(26-14(2)3)20(12-23)27-18)25-13-16-10-15(4)29(5)28-16/h7-12,14,23,26H,6,13H2,1-5H3,(H,25,27)/b23-12+
InChIKeyXOLCNKIFKJXEDO-FSJBWODESA-N
MW407.52 g/mol
LogP4.01
Rot. Bonds9

About 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine

4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 138746919) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
PubChem CID138746919
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2cc(C)n(C)n2)c1NC(C)C
InChIInChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(21(26-14(2)3)20(12-23)27-18)25-13-16-10-15(4)29(5)28-16/h7-12,14,23,26H,6,13H2,1-5H3,(H,25,27)/b23-12+
InChIKeyXOLCNKIFKJXEDO-FSJBWODESA-N
XLogP4.01
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.01
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 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The IUPAC name of 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine (CID 138746919) is 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The canonical SMILES for 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine is [H]/N=C/c1nc(-c2cccnc2OCC)cc(NCc2cc(C)n(C)n2)c1NC(C)C.
What is the InChIKey of 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
The InChIKey is XOLCNKIFKJXEDO-FSJBWODESA-N. The full InChI is InChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(21(26-14(2)3)20(12-23)27-18)25-13-16-10-15(4)29(5)28-16/h7-12,14,23,26H,6,13H2,1-5H3,(H,25,27)/b23-12+.
What are the key properties of 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine?
4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 407.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,5-dimethylpyrazol-3-yl)methyl]-6-(2-ethoxy-3-pyridinyl)-2-methanimidoyl-3-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 138746919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).