[(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

C23H26N6O2S — CID 167574373

IUPAC[(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
SMILESCOc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C
InChIInChI=1S/C23H26N6O2S/c1-14-10-16(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/h5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27)/t17-/m0/s1
InChIKeyXVTHISJHFAGNAN-KRWDZBQOSA-N
MW450.57 g/mol
LogP4.18
Rot. Bonds6

About [(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

[(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 (PubChem CID 167574373) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167574373
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name[(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
SMILESCOc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C
InChIInChI=1S/C23H26N6O2S/c1-14-10-16(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/h5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27)/t17-/m0/s1
InChIKeyXVTHISJHFAGNAN-KRWDZBQOSA-N
XLogP4.18
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(-c2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)s2)cc(C)c1C.
What is the InChIKey of [(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?
The InChIKey is XVTHISJHFAGNAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14-10-16(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/h5,7,9-12,17,30H,4,6,8,13H2,1-3H3,(H,24,26,27)/t17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167574373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).