5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one

C25H29N8O4+ — CID 164558918

IUPAC5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn(CCOC)c3=O)n(C)c2c1OC)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C25H28N8O4/c1-32-21-22(36-3)20(37-19(11-26)18-12-27-6-7-28-18)13-29-23(21)31-25(32)30-17-10-16(15-4-5-15)14-33(24(17)34)8-9-35-2/h6-7,10-15,26,28H,4-5,8-9H2,1-3H3,(H,29,30,31)/p+1/b19-18+,26-11+
InChIKeyPCKGDAGUIACTAS-OPZNXQFRSA-O
MW505.56 g/mol
LogP1.76
Rot. Bonds10

About 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one

5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 164558918) has the molecular formula C25H29N8O4+ and a molecular weight of 505.56 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
PubChem CID164558918
Molecular FormulaC25H29N8O4+
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one
SMILES[H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn(CCOC)c3=O)n(C)c2c1OC)=C1/C=NC=C[NH2+]1
InChIInChI=1S/C25H28N8O4/c1-32-21-22(36-3)20(37-19(11-26)18-12-27-6-7-28-18)13-29-23(21)31-25(32)30-17-10-16(15-4-5-15)14-33(24(17)34)8-9-35-2/h6-7,10-15,26,28H,4-5,8-9H2,1-3H3,(H,29,30,31)/p+1/b19-18+,26-11+
InChIKeyPCKGDAGUIACTAS-OPZNXQFRSA-O
XLogP1.76
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[7-chloro-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(1R,2R)-2-phenylmethoxycyclobutyl]pyridin-2-one
CID 164560200
3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one
CID 164560338
N-[5-tert-butyl-1-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pyrazol-3-yl]-7-(difluoromethyl)-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164560125
5-cyclopropyl-3-[[6-[[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]oxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methylpyridin-2-one
CID 167599263
5-cyclopropyl-1-[(1S,2S)-2-hydroxycyclobutyl]-3-[(7-methoxy-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-yl)amino]pyridin-2-one
CID 164559718
3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methyl-5-(trifluoromethyl)pyridin-2-one
CID 164559940
7-chloro-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-1-methylimidazo[4,5-b]pyridin-2-amine
CID 164559691
3-[[7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(oxolan-3-yl)-5-(trifluoromethyl)pyridin-2-one
CID 164559280
N-[(6E)-6-[1-[7-chloro-1-methyl-2-[[2-oxo-1-pyridin-3-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-iminoethylidene]-1H-pyrazin-1-ium-3-yl]-N-methylcyclopropanecarboxamide
CID 164558603
5-cyclopropyl-3-[[6-[[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]oxy]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-methylpyridin-2-one
CID 167593238
3-[[7-chloro-6-(4-fluoropyrazolo[1,5-a]pyridin-3-yl)oxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-(2-phenylmethoxyethyl)pyridin-2-one
CID 164559758
7-chloro-6-[(1E)-2-imino-1-[5-(methylamino)-1H-pyrazin-1-ium-2-ylidene]ethoxy]-1-methyl-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 164560243

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one (CID 164558918) is 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn(CCOC)c3=O)n(C)c2c1OC)=C1/C=NC=C[NH2+]1.
What is the InChIKey of 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is PCKGDAGUIACTAS-OPZNXQFRSA-O. The full InChI is InChI=1S/C25H28N8O4/c1-32-21-22(36-3)20(37-19(11-26)18-12-27-6-7-28-18)13-29-23(21)31-25(32)30-17-10-16(15-4-5-15)14-33(24(17)34)8-9-35-2/h6-7,10-15,26,28H,4-5,8-9H2,1-3H3,(H,29,30,31)/p+1/b19-18+,26-11+.
What are the key properties of 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one?
5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 505.56 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[6-[(1E)-2-imino-1-(1H-pyrazin-1-ium-2-ylidene)ethoxy]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 164558918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).