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

C64H70Cl3N17O11S3 — CID 167563582

About 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

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 (PubChem CID 167563582) has the molecular formula C64H70Cl3N17O11S3 and a molecular weight of 1455.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167563582
• Molecular Formula: C64H70Cl3N17O11S3
• Molecular Weight: 1455.93 g/mol
• Exact Mass: 1453.37
• IUPAC Name: 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
• SMILES: COc1cc(-c2cnc(N)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(Cl)nn4cccc34)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)s2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C23H26N6O4S.C18H16ClN5O3S.C12H14N2O3S.C6H3Cl2N3.C5H11NO/c1-31-17-10-14(11-18(32-2)20(17)33-3)19-12-24-23(34-19)26-21-16-7-5-9-29(16)27-22(25-21)28-8-4-6-15(28)13-30;1-25-12-7-10(8-13(26-2)15(12)27-3)14-9-20-18(28-14)22-16-11-5-4-6-24(11)23-17(19)21-16;1-15-8-4-7(10-6-14-12(13)18-10)5-9(16-2)11(8)17-3;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,25,26,27);4-9H,1-3H3,(H,20,21,22,23);4-6H,1-3H3,(H2,13,14);1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1
• InChIKey: DZFAVJIYXKGTKF-HIKDPHHVSA-N
• XLogP: 12.04
• TPSA: 318.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.93
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(-c2cnc(N)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(Cl)nn4cccc34)s2)cc(OC)c1OC.COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)s2)cc(OC)c1OC.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.

What is the InChIKey of 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?

The InChIKey is DZFAVJIYXKGTKF-HIKDPHHVSA-N. The full InChI is InChI=1S/C23H26N6O4S.C18H16ClN5O3S.C12H14N2O3S.C6H3Cl2N3.C5H11NO/c1-31-17-10-14(11-18(32-2)20(17)33-3)19-12-24-23(34-19)26-21-16-7-5-9-29(16)27-22(25-21)28-8-4-6-15(28)13-30;1-25-12-7-10(8-13(26-2)15(12)27-3)14-9-20-18(28-14)22-16-11-5-4-6-24(11)23-17(19)21-16;1-15-8-4-7(10-6-14-12(13)18-10)5-9(16-2)11(8)17-3;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,25,26,27);4-9H,1-3H3,(H,20,21,22,23);4-6H,1-3H3,(H2,13,14);1-3H;5-7H,1-4H2/t15-;;;;5-/m0...0/s1.

What are the key properties of 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?

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 has a molecular weight of 1455.93 g/mol, XLogP of 12.04, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167563582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).