ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate

C25H34N6O2 — CID 145436223

IUPACethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate
SMILES[H]/N=C(/CNc1cc(-c2cccnc2OCC)nc2c(C)c(CC)n(C(C)CC)c12)O/C(C)=N/[H]
InChIInChI=1S/C25H34N6O2/c1-7-15(4)31-21(8-2)16(5)23-24(31)20(29-14-22(27)33-17(6)26)13-19(30-23)18-11-10-12-28-25(18)32-9-3/h10-13,15,26-27H,7-9,14H2,1-6H3,(H,29,30)/b26-17+,27-22-
InChIKeyYAMGRHAKKVEQHC-FDNRVBQMSA-N
MW450.59 g/mol
LogP5.74
Rot. Bonds9

About ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate

ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate (PubChem CID 145436223) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate.

Molecular Properties

Compound Nameethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate
PubChem CID145436223
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Nameethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate
SMILES[H]/N=C(/CNc1cc(-c2cccnc2OCC)nc2c(C)c(CC)n(C(C)CC)c12)O/C(C)=N/[H]
InChIInChI=1S/C25H34N6O2/c1-7-15(4)31-21(8-2)16(5)23-24(31)20(29-14-22(27)33-17(6)26)13-19(30-23)18-11-10-12-28-25(18)32-9-3/h10-13,15,26-27H,7-9,14H2,1-6H3,(H,29,30)/b26-17+,27-22-
InChIKeyYAMGRHAKKVEQHC-FDNRVBQMSA-N
XLogP5.74
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate with MolForge

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Related Compounds

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
1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazolo[4,5-b]pyridin-7-amine
CID 155376493
1-[(2R)-butan-2-yl]-5-(2-ethoxy-3-pyridinyl)-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazolo[4,5-b]pyridin-7-amine
CID 138522157
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-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-N-propan-2-ylpyridine-3,4-diamine
CID 155028608
5-(2-ethoxy-3-pyridinyl)-3-methyl-N-[(4-methyl-4H-imidazol-2-yl)methyl]-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
CID 155768026
N-[(4-butan-2-ylphenyl)methyl]-2-ethyl-5-[2-[ethyl(methyl)amino]-3-pyridinyl]-3-methyl-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine
CID 146420669
5-(2-butan-2-yl-3-pyridinyl)-2-ethyl-3-methyl-N-[(5-methylthiophen-3-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-7-amine
CID 145436166
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-ethynyl-N-propan-2-ylpyridin-3-amine
CID 138746649
5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-yl-N-(pyrazolo[1,5-a]pyridin-4-ylmethyl)pyrazolo[4,5-b]pyridin-7-amine
CID 138692678

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate?
The IUPAC name of 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) is ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate.
What is the SMILES notation for ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate?
The canonical SMILES for ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate is [H]/N=C(/CNc1cc(-c2cccnc2OCC)nc2c(C)c(CC)n(C(C)CC)c12)O/C(C)=N/[H].
What is the InChIKey of ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate?
The InChIKey is YAMGRHAKKVEQHC-FDNRVBQMSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-7-15(4)31-21(8-2)16(5)23-24(31)20(29-14-22(27)33-17(6)26)13-19(30-23)18-11-10-12-28-25(18)32-9-3/h10-13,15,26-27H,7-9,14H2,1-6H3,(H,29,30)/b26-17+,27-22-.
What are the key properties of ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate?
ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate has a molecular weight of 450.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 2-[[1-butan-2-yl-5-(2-ethoxy-3-pyridinyl)-2-ethyl-3-methylpyrrolo[3,2-b]pyridin-7-yl]amino]ethanimidate is sourced from PubChem (CID 145436223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).