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

C22H27N9O — CID 137363235

IUPAC[(2S)-1-[4-[[1-(1-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CCCC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C22H27N9O/c32-13-17-7-3-9-30(17)22-26-21(18-8-4-10-31(18)27-22)25-19-11-29(14-23-19)20-12-28(15-24-20)16-5-1-2-6-16/h4,8,10-12,14-17,32H,1-3,5-7,9,13H2,(H,25,26,27)/t17-/m0/s1
InChIKeyFOKVWPFHMBWNCP-KRWDZBQOSA-N
MW433.52 g/mol
LogP2.93
Rot. Bonds6

About [(2S)-1-[4-[[1-(1-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363235) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363235
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name[(2S)-1-[4-[[1-(1-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CCCC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C22H27N9O/c32-13-17-7-3-9-30(17)22-26-21(18-8-4-10-31(18)27-22)25-19-11-29(14-23-19)20-12-28(15-24-20)16-5-1-2-6-16/h4,8,10-12,14-17,32H,1-3,5-7,9,13H2,(H,25,26,27)/t17-/m0/s1
InChIKeyFOKVWPFHMBWNCP-KRWDZBQOSA-N
XLogP2.93
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(1-cyclopentylimidazol-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-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363235) is [(2S)-1-[4-[[1-(1-cyclopentylimidazol-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-cyclopentylimidazol-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-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3cn(C4CCCC4)cn3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(1-cyclopentylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FOKVWPFHMBWNCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N9O/c32-13-17-7-3-9-30(17)22-26-21(18-8-4-10-31(18)27-22)25-19-11-29(14-23-19)20-12-28(15-24-20)16-5-1-2-6-16/h4,8,10-12,14-17,32H,1-3,5-7,9,13H2,(H,25,26,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1-cyclopentylimidazol-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-cyclopentylimidazol-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 433.52 g/mol, XLogP of 2.93, 6 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-cyclopentylimidazol-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 137363235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).