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

C79H101N21O9S2 — CID 167609446

IUPAC1-[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
SMILESC.CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2)ccn1.CC(C)(C)c1cc(SC#N)nn1[C@@H]1CCOC1.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1N.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1NC(=S)Nc1cc(C(C)(C)C)n([C@H]2CCOC2)n1
InChIInChI=1S/C26H33N7O3S.C26H31N7O3.C14H16N4O2.C12H17N3OS.CH4/c1-16(34)10-17-11-19(6-8-28-17)36-20-12-21(27-5)24(29-14-20)31-25(37)30-23-13-22(26(2,3)4)33(32-23)18-7-9-35-15-18;1-16(34)10-17-11-19(6-8-27-17)36-20-12-21-24(28-14-20)30-25(32(21)5)29-23-13-22(26(2,3)4)33(31-23)18-7-9-35-15-18;1-9(19)5-10-6-11(3-4-17-10)20-12-7-13(16-2)14(15)18-8-12;1-12(2,3)10-6-11(17-8-13)14-15(10)9-4-5-16-7-9;/h6,8,11-14,18,27H,7,9-10,15H2,1-5H3,(H2,29,30,31,32,37);6,8,11-14,18H,7,9-10,15H2,1-5H3,(H,28,29,30,31);3-4,6-8,16H,5H2,1-2H3,(H2,15,18);6,9H,4-5,7H2,1-3H3;1H4/t2*18-;;9-;/m01.1./s1
InChIKeyKVJDQLXBQBJKNR-KCQPUUSLSA-N
MW1552.95 g/mol
LogP14.57
Rot. Bonds22

About 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

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 (PubChem CID 167609446) has the molecular formula C79H101N21O9S2 and a molecular weight of 1552.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167609446
Molecular FormulaC79H101N21O9S2
Molecular Weight1552.95 g/mol
Exact Mass1551.75
IUPAC Name1-[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
SMILESC.CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2)ccn1.CC(C)(C)c1cc(SC#N)nn1[C@@H]1CCOC1.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1N.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1NC(=S)Nc1cc(C(C)(C)C)n([C@H]2CCOC2)n1
InChIInChI=1S/C26H33N7O3S.C26H31N7O3.C14H16N4O2.C12H17N3OS.CH4/c1-16(34)10-17-11-19(6-8-28-17)36-20-12-21(27-5)24(29-14-20)31-25(37)30-23-13-22(26(2,3)4)33(32-23)18-7-9-35-15-18;1-16(34)10-17-11-19(6-8-27-17)36-20-12-21-24(28-14-20)30-25(32(21)5)29-23-13-22(26(2,3)4)33(31-23)18-7-9-35-15-18;1-9(19)5-10-6-11(3-4-17-10)20-12-7-13(16-2)14(15)18-8-12;1-12(2,3)10-6-11(17-8-13)14-15(10)9-4-5-16-7-9;/h6,8,11-14,18,27H,7,9-10,15H2,1-5H3,(H2,29,30,31,32,37);6,8,11-14,18H,7,9-10,15H2,1-5H3,(H,28,29,30,31);3-4,6-8,16H,5H2,1-2H3,(H2,15,18);6,9H,4-5,7H2,1-3H3;1H4/t2*18-;;9-;/m01.1./s1
InChIKeyKVJDQLXBQBJKNR-KCQPUUSLSA-N
XLogP14.57
TPSA365.17 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001552.95
LogP ≤ 514.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
4-[2-[[5-tert-butyl-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 157041892
1-[4-[2-[[5-tert-butyl-1-[(7S)-5-oxaspiro[2.4]heptan-7-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167599267
1-[4-[2-[[5-tert-butyl-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167651326
N-[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]-3-methoxypropanamide
CID 157042131
1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167650457
1-[4-(2-bromo-7-chloro-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]propan-2-one;1-[4-[7-chloro-2-[[5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one;5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167583037
2-[4-[2-[[5-tert-butyl-1-[1-(2-fluoroethyl)pyrrolidin-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 167699876
1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
CID 167687396
N-[4-[2-[[5-tert-butyl-4-fluoro-1-(oxolan-3-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]formamide
CID 166833970
N-[4-[2-[[5-tert-butyl-1-(5-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 167272021
6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-7-methoxy-1-methylimidazo[4,5-b]pyridin-2-amine
CID 157041883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2)ccn1.CC(C)(C)c1cc(SC#N)nn1[C@@H]1CCOC1.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1N.CNc1cc(Oc2ccnc(CC(C)=O)c2)cnc1NC(=S)Nc1cc(C(C)(C)C)n([C@H]2CCOC2)n1.
What is the InChIKey of 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?
The InChIKey is KVJDQLXBQBJKNR-KCQPUUSLSA-N. The full InChI is InChI=1S/C26H33N7O3S.C26H31N7O3.C14H16N4O2.C12H17N3OS.CH4/c1-16(34)10-17-11-19(6-8-28-17)36-20-12-21(27-5)24(29-14-20)31-25(37)30-23-13-22(26(2,3)4)33(32-23)18-7-9-35-15-18;1-16(34)10-17-11-19(6-8-27-17)36-20-12-21-24(28-14-20)30-25(32(21)5)29-23-13-22(26(2,3)4)33(31-23)18-7-9-35-15-18;1-9(19)5-10-6-11(3-4-17-10)20-12-7-13(16-2)14(15)18-8-12;1-12(2,3)10-6-11(17-8-13)14-15(10)9-4-5-16-7-9;/h6,8,11-14,18,27H,7,9-10,15H2,1-5H3,(H2,29,30,31,32,37);6,8,11-14,18H,7,9-10,15H2,1-5H3,(H,28,29,30,31);3-4,6-8,16H,5H2,1-2H3,(H2,15,18);6,9H,4-5,7H2,1-3H3;1H4/t2*18-;;9-;/m01.1./s1.
What are the key properties of 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?
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 has a molecular weight of 1552.95 g/mol, XLogP of 14.57, 22 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167609446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).