[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C69H79ClN18O10S3 — CID 167574372

IUPAC[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-c2cnc(N)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(OC)c1OC.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
InChIInChI=1S/C23H26N6O4S.C23H26N6O2S.C12H14N2O3S.C11H13ClN4O/c1-31-17-10-14(11-18(32-2)20(17)33-3)19-12-24-23(34-19)26-22-25-21(16-7-5-9-29(16)27-22)28-8-4-6-15(28)13-30;1-14-10-16(11-19(31-3)15(14)2)20-12-24-23(32-20)26-22-25-21(18-7-5-9-29(18)27-22)28-8-4-6-17(28)13-30;1-15-8-4-7(10-6-14-12(13)18-10)5-9(16-2)11(8)17-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,26,27);5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27);4-6H,1-3H3,(H2,13,14);2,4,6,8,17H,1,3,5,7H2/t15-;17-;;8-/m00.0/s1
InChIKeyGIDGHGUBWWHSFA-SKYJDLHFSA-N
MW1452.16 g/mol
LogP11.53
Rot. Bonds20

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167574372) has the molecular formula C69H79ClN18O10S3 and a molecular weight of 1452.16 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167574372
Molecular FormulaC69H79ClN18O10S3
Molecular Weight1452.16 g/mol
Exact Mass1450.51
IUPAC Name[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-c2cnc(N)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(OC)c1OC.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12
InChIInChI=1S/C23H26N6O4S.C23H26N6O2S.C12H14N2O3S.C11H13ClN4O/c1-31-17-10-14(11-18(32-2)20(17)33-3)19-12-24-23(34-19)26-22-25-21(16-7-5-9-29(16)27-22)28-8-4-6-15(28)13-30;1-14-10-16(11-19(31-3)15(14)2)20-12-24-23(32-20)26-22-25-21(18-7-5-9-29(18)27-22)28-8-4-6-17(28)13-30;1-15-8-4-7(10-6-14-12(13)18-10)5-9(16-2)11(8)17-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,26,27);5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27);4-6H,1-3H3,(H2,13,14);2,4,6,8,17H,1,3,5,7H2/t15-;17-;;8-/m00.0/s1
InChIKeyGIDGHGUBWWHSFA-SKYJDLHFSA-N
XLogP11.53
TPSA314.34 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001452.16
LogP ≤ 511.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(S)-(1-(2-((5-(3,4,5-trimethoxyphenyl)thiazol-2-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 137362661
(S)-(1-(4-((5-(3,4,5-trimethoxyphenyl)thiazol-2-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 142498504
[1-[2-[[5-(3,4,5-Trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 137362662
N-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[4-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 167563582
[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 167574373
[1-[4-[[5-(3,4,5-Trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
CID 169726684

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 167574372) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-c2cnc(N)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(OC)c1OC.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.
What is the InChIKey of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is GIDGHGUBWWHSFA-SKYJDLHFSA-N. The full InChI is InChI=1S/C23H26N6O4S.C23H26N6O2S.C12H14N2O3S.C11H13ClN4O/c1-31-17-10-14(11-18(32-2)20(17)33-3)19-12-24-23(34-19)26-22-25-21(16-7-5-9-29(16)27-22)28-8-4-6-15(28)13-30;1-14-10-16(11-19(31-3)15(14)2)20-12-24-23(32-20)26-22-25-21(18-7-5-9-29(18)27-22)28-8-4-6-17(28)13-30;1-15-8-4-7(10-6-14-12(13)18-10)5-9(16-2)11(8)17-3;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,26,27);5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27);4-6H,1-3H3,(H2,13,14);2,4,6,8,17H,1,3,5,7H2/t15-;17-;;8-/m00.0/s1.
What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1452.16 g/mol, XLogP of 11.53, 20 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[5-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine;[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167574372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).