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

C22H29N7O — CID 155028608

IUPAC2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cc(C)[nH]n2)c1NC(C)C
InChIInChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(25-12-16-10-14(4)28-29-16)21(26-13(2)3)20(27-18)15(5)23/h7-11,13,23,26H,6,12H2,1-5H3,(H,25,27)(H,28,29)/b23-15+
InChIKeyTZPWVLQHTFKZRJ-HZHRSRAPSA-N
MW407.52 g/mol
LogP4.39
Rot. Bonds9

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

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (PubChem CID 155028608) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
PubChem CID155028608
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
SMILES[H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cc(C)[nH]n2)c1NC(C)C
InChIInChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(25-12-16-10-14(4)28-29-16)21(26-13(2)3)20(27-18)15(5)23/h7-11,13,23,26H,6,12H2,1-5H3,(H,25,27)(H,28,29)/b23-15+
InChIKeyTZPWVLQHTFKZRJ-HZHRSRAPSA-N
XLogP4.39
TPSA111.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(6-methoxy-2-pyridinyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 155028589
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyl-1,3-oxazol-5-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 146420510
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-ethynyl-N-propan-2-ylpyridin-3-amine
CID 138746649
3-N-butan-2-yl-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(2-methyltetrazol-5-yl)methyl]pyridine-3,4-diamine
CID 155773321
2-(3,3-difluoropropanimidoyl)-6-(2-ethoxy-3-pyridinyl)-3-N-propan-2-yl-4-N-(1H-pyrazol-4-ylmethyl)pyridine-3,4-diamine;methane
CID 159473705
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
3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol
CID 138746663
4-N-[[1-(difluoromethyl)pyrazol-4-yl]methyl]-2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(4-methoxyphenyl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 142608537
3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-methyl-2-pyridinyl]-3-iminopropane-1,2-diol
CID 145436220
2-[[3-[6-ethanimidoyl-4-[(2-methoxy-3-pyridinyl)methylamino]-5-methyl-2-pyridinyl]-2-pyridinyl]oxy]ethane-1,1,1,2,2-pentol
CID 145436303
ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate
CID 145436223
N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide
CID 138746762

Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The IUPAC name of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine (CID 155028608) is 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The canonical SMILES for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is [H]/N=C(\C)c1nc(-c2cccnc2OCC)cc(NCc2cc(C)[nH]n2)c1NC(C)C.
What is the InChIKey of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
The InChIKey is TZPWVLQHTFKZRJ-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N7O/c1-6-30-22-17(8-7-9-24-22)18-11-19(25-12-16-10-14(4)28-29-16)21(26-13(2)3)20(27-18)15(5)23/h7-11,13,23,26H,6,12H2,1-5H3,(H,25,27)(H,28,29)/b23-15+.
What are the key properties of 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine?
2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine has a molecular weight of 407.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-6-(2-ethoxy-3-pyridinyl)-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 155028608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).