[(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

C23H26N6O4S — CID 142498504

IUPAC[(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
SMILESCOc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)s2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/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/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,25,26,27)/t15-/m0/s1
InChIKeyCAPRKWGEODECDT-HNNXBMFYSA-N
MW482.57 g/mol
LogP3.58
Rot. Bonds8

About [(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

[(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 142498504) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is [(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[(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 CID142498504
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name[(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
SMILESCOc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)s2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O4S/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/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,25,26,27)/t15-/m0/s1
InChIKeyCAPRKWGEODECDT-HNNXBMFYSA-N
XLogP3.58
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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 [(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 142498504) is [(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 [(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 [(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(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)s2)cc(OC)c1OC.
What is the InChIKey of [(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 CAPRKWGEODECDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N6O4S/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/h5,7,9-12,15,30H,4,6,8,13H2,1-3H3,(H,24,25,26,27)/t15-/m0/s1.
What are the key properties of [(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?
[(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 482.57 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 142498504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).