[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C18H21N9O — CID 137363618

IUPAC[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCn1cnc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C18H21N9O/c1-24-9-16(20-11-24)25-8-15(19-12-25)21-17-14-5-3-7-27(14)23-18(22-17)26-6-2-4-13(26)10-28/h3,5,7-9,11-13,28H,2,4,6,10H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyZHMYJVGSRVLQSD-ZDUSSCGKSA-N
MW379.43 g/mol
LogP1.35
Rot. Bonds5

About [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363618) has the molecular formula C18H21N9O and a molecular weight of 379.43 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363618
Molecular FormulaC18H21N9O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESCn1cnc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
InChIInChI=1S/C18H21N9O/c1-24-9-16(20-11-24)25-8-15(19-12-25)21-17-14-5-3-7-27(14)23-18(22-17)26-6-2-4-13(26)10-28/h3,5,7-9,11-13,28H,2,4,6,10H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyZHMYJVGSRVLQSD-ZDUSSCGKSA-N
XLogP1.35
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363618) is [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-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-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is Cn1cnc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.
What is the InChIKey of [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ZHMYJVGSRVLQSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N9O/c1-24-9-16(20-11-24)25-8-15(19-12-25)21-17-14-5-3-7-27(14)23-18(22-17)26-6-2-4-13(26)10-28/h3,5,7-9,11-13,28H,2,4,6,10H2,1H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 379.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).