1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane

C57H66N12O8S — CID 167694272

IUPAC1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane
SMILESC.CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(C5CCCOC5)c4=O)n(C)c3n2)ccn1.CNc1nc(Oc2ccnc(CC(C)=O)c2)ccc1N.N#CSc1cc(C2CC2)cn(C2CCCOC2)c1=O
InChIInChI=1S/C28H30N6O4.C14H16N4O2.C14H16N2O2S.CH4/c1-17(35)12-20-14-22(9-10-29-20)38-25-8-7-23-26(32-25)33(2)28(30-23)31-24-13-19(18-5-6-18)15-34(27(24)36)21-4-3-11-37-16-21;1-9(19)7-10-8-11(5-6-17-10)20-13-4-3-12(15)14(16-2)18-13;15-9-19-13-6-11(10-3-4-10)7-16(14(13)17)12-2-1-5-18-8-12;/h7-10,13-15,18,21H,3-6,11-12,16H2,1-2H3,(H,30,31);3-6,8H,7,15H2,1-2H3,(H,16,18);6-7,10,12H,1-5,8H2;1H4
InChIKeyXKIVVYLTVBRLLM-UHFFFAOYSA-N
MW1079.30 g/mol
LogP9.73
Rot. Bonds16

About 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane

1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane (PubChem CID 167694272) has the molecular formula C57H66N12O8S and a molecular weight of 1079.30 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane.

Molecular Properties

Compound Name1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane
PubChem CID167694272
Molecular FormulaC57H66N12O8S
Molecular Weight1079.30 g/mol
Exact Mass1078.48
IUPAC Name1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane
SMILESC.CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(C5CCCOC5)c4=O)n(C)c3n2)ccn1.CNc1nc(Oc2ccnc(CC(C)=O)c2)ccc1N.N#CSc1cc(C2CC2)cn(C2CCCOC2)c1=O
InChIInChI=1S/C28H30N6O4.C14H16N4O2.C14H16N2O2S.CH4/c1-17(35)12-20-14-22(9-10-29-20)38-25-8-7-23-26(32-25)33(2)28(30-23)31-24-13-19(18-5-6-18)15-34(27(24)36)21-4-3-11-37-16-21;1-9(19)7-10-8-11(5-6-17-10)20-13-4-3-12(15)14(16-2)18-13;15-9-19-13-6-11(10-3-4-10)7-16(14(13)17)12-2-1-5-18-8-12;/h7-10,13-15,18,21H,3-6,11-12,16H2,1-2H3,(H,30,31);3-6,8H,7,15H2,1-2H3,(H,16,18);6-7,10,12H,1-5,8H2;1H4
InChIKeyXKIVVYLTVBRLLM-UHFFFAOYSA-N
XLogP9.73
TPSA258.31 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.30
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one
CID 167570552
1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one
CID 167694273
5-cyclopropyl-1-[[(2S)-2-hydroxycyclobutyl]methyl]-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]pyridin-2-one
CID 167558794
1-[4-[[6-amino-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]propan-2-one;1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one;1-[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]-3-[3-(methylamino)-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]-2-pyridinyl]thiourea;[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl] thiocyanate;methane
CID 167609446
1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167577306
N-[4-[[2-[[5-cyclopropyl-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-[1,3]thiazolo[4,5-b]pyridin-6-yl]oxy]-2-pyridinyl]acetamide
CID 167449279
1-(1,4-dioxan-2-ylmethyl)-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-5-(trifluoromethyl)pyridin-2-one
CID 167541040
2-acetylcyclopentan-1-one;3-amino-5-cyclopropyl-1-[[(2R)-2-methylcyclopentyl]methyl]pyridin-2-one;5-bromo-3-methyl-1-[[(2R)-2-methylcyclopentyl]methyl]pyridin-2-one;5-bromo-3-methyl-1H-pyridin-2-one;cis-(1R,2R)-2-ethylcyclopentan-1-ol;bis(cis-(1R,2R)-1-ethyl-2-methylcyclopentane);cis-(1R,2S)-2-(hydroxymethyl)cyclopentan-1-ol;cyclopropylboronic acid;5-cyclopropyl-1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]pyridin-2-one;5-cyclopropyl-1-[[(2R)-2-methylcyclopentyl]methyl]-3-[[1-methyl-6-[[2-(2-oxopropyl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]pyridin-2-one;[5-cyclopropyl-1-[[(2R)-2-methylcyclopentyl]methyl]-2-oxo-3-pyridinyl] thiocyanate;5-cyclopropyl-3-methyl-1-[[(2R)-2-methylcyclopentyl]methyl]pyridin-2-one;[(1R,2R)-2-methylcyclopentyl]methanol
CID 167567276
3-[[6-[(2-amino-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]amino]-5-cyclopropyl-1-(oxolan-3-ylmethyl)pyridin-2-one
CID 157042249
3-[[6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-[(3R)-oxan-3-yl]pyridin-2-one
CID 174018695
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane?
The IUPAC name of 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane (CID 167694272) is 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane.
What is the SMILES notation for 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane?
The canonical SMILES for 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane is C.CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C5CC5)cn(C5CCCOC5)c4=O)n(C)c3n2)ccn1.CNc1nc(Oc2ccnc(CC(C)=O)c2)ccc1N.N#CSc1cc(C2CC2)cn(C2CCCOC2)c1=O.
What is the InChIKey of 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane?
The InChIKey is XKIVVYLTVBRLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4.C14H16N4O2.C14H16N2O2S.CH4/c1-17(35)12-20-14-22(9-10-29-20)38-25-8-7-23-26(32-25)33(2)28(30-23)31-24-13-19(18-5-6-18)15-34(27(24)36)21-4-3-11-37-16-21;1-9(19)7-10-8-11(5-6-17-10)20-13-4-3-12(15)14(16-2)18-13;15-9-19-13-6-11(10-3-4-10)7-16(14(13)17)12-2-1-5-18-8-12;/h7-10,13-15,18,21H,3-6,11-12,16H2,1-2H3,(H,30,31);3-6,8H,7,15H2,1-2H3,(H,16,18);6-7,10,12H,1-5,8H2;1H4.
What are the key properties of 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane?
1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane has a molecular weight of 1079.30 g/mol, XLogP of 9.73, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-(methylamino)-2-pyridinyl]oxy]-2-pyridinyl]propan-2-one;5-cyclopropyl-3-[[3-methyl-5-[[2-(2-oxopropyl)-4-pyridinyl]oxy]imidazo[4,5-b]pyridin-2-yl]amino]-1-(oxan-3-yl)pyridin-2-one;[5-cyclopropyl-1-(oxan-3-yl)-2-oxo-3-pyridinyl] thiocyanate;methane is sourced from PubChem (CID 167694272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).