3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

C150H151Cl6N23O27S — CID 159881509

IUPAC3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
SMILESC=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCC(O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC2C(C1)C2C(C)(C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)OC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C28H30ClN3O5.C27H27ClN4O3.C25H26ClN5O7S.C25H26ClN5O4.C23H22ClN3O4.C22H20ClN3O4/c1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-27(2,34)25-20-13-30(14-21(20)25)22-9-8-19(11-24(22)35-3)31-15-29-32-12-17(10-23(32)26(31)33)16-4-6-18(28)7-5-16;1-3-39(34,35)14-19(38-24(32)10-27)13-37-22-7-5-18(9-23(22)36-2)30-15-29-31-12-16(8-21(31)25(30)33)20-6-4-17(26)11-28-20;1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15;1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h6-14,16-19H,15H2,1-5H3;4-12,15,20-21,25,34H,13-14H2,1-3H3;4-9,11-12,15,19H,3,10,13-14,27H2,1-2H3;5-10,12-13,15H,1,11,14,27H2,2-4H3;4-12,14,19,28H,3,13H2,1-2H3;3-11,13-14,27H,12H2,1-2H3/t18-,19+;;19-;;;14-/m1.0..1/s1
InChIKeyNTOSZEVHFNASFF-DQQGEEJZSA-N
MW2952.78 g/mol
LogP22.97
Rot. Bonds47

About 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (PubChem CID 159881509) has the molecular formula C150H151Cl6N23O27S and a molecular weight of 2952.78 g/mol. Its IUPAC name is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
PubChem CID159881509
Molecular FormulaC150H151Cl6N23O27S
Molecular Weight2952.78 g/mol
Exact Mass2947.90
IUPAC Name3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
SMILESC=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCC(O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC2C(C1)C2C(C)(C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)OC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C28H30ClN3O5.C27H27ClN4O3.C25H26ClN5O7S.C25H26ClN5O4.C23H22ClN3O4.C22H20ClN3O4/c1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-27(2,34)25-20-13-30(14-21(20)25)22-9-8-19(11-24(22)35-3)31-15-29-32-12-17(10-23(32)26(31)33)16-4-6-18(28)7-5-16;1-3-39(34,35)14-19(38-24(32)10-27)13-37-22-7-5-18(9-23(22)36-2)30-15-29-31-12-16(8-21(31)25(30)33)20-6-4-17(26)11-28-20;1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15;1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h6-14,16-19H,15H2,1-5H3;4-12,15,20-21,25,34H,13-14H2,1-3H3;4-9,11-12,15,19H,3,10,13-14,27H2,1-2H3;5-10,12-13,15H,1,11,14,27H2,2-4H3;4-12,14,19,28H,3,13H2,1-2H3;3-11,13-14,27H,12H2,1-2H3/t18-,19+;;19-;;;14-/m1.0..1/s1
InChIKeyNTOSZEVHFNASFF-DQQGEEJZSA-N
XLogP22.97
TPSA575.05 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds47
Heavy Atoms207
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002952.78
LogP ≤ 522.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The IUPAC name of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (CID 159881509) is 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.
What is the SMILES notation for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The canonical SMILES for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is C=C(CN)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC.CCC(O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)OC(=O)CN.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC2C(C1)C2C(C)(C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)OC(=O)[C@@H](C)C(C)C.
What is the InChIKey of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The InChIKey is NTOSZEVHFNASFF-DQQGEEJZSA-N. The full InChI is InChI=1S/C28H30ClN3O5.C27H27ClN4O3.C25H26ClN5O7S.C25H26ClN5O4.C23H22ClN3O4.C22H20ClN3O4/c1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-27(2,34)25-20-13-30(14-21(20)25)22-9-8-19(11-24(22)35-3)31-15-29-32-12-17(10-23(32)26(31)33)16-4-6-18(28)7-5-16;1-3-39(34,35)14-19(38-24(32)10-27)13-37-22-7-5-18(9-23(22)36-2)30-15-29-31-12-16(8-21(31)25(30)33)20-6-4-17(26)11-28-20;1-16(11-27)35-25(2,3)14-34-22-8-6-19(10-23(22)33-4)30-15-29-31-13-17(9-21(31)24(30)32)20-7-5-18(26)12-28-20;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15;1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h6-14,16-19H,15H2,1-5H3;4-12,15,20-21,25,34H,13-14H2,1-3H3;4-9,11-12,15,19H,3,10,13-14,27H2,1-2H3;5-10,12-13,15H,1,11,14,27H2,2-4H3;4-12,14,19,28H,3,13H2,1-2H3;3-11,13-14,27H,12H2,1-2H3/t18-,19+;;19-;;;14-/m1.0..1/s1.
What are the key properties of 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate has a molecular weight of 2952.78 g/mol, XLogP of 22.97, 47 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 159881509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).