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

C23H29N9O — CID 137363675

IUPAC[(2S)-1-[4-[[1-(1-cyclohexylimidazol-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(C4CCCCC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C23H29N9O/c33-14-18-8-4-10-31(18)23-27-22(19-9-5-11-32(19)28-23)26-20-12-30(15-24-20)21-13-29(16-25-21)17-6-2-1-3-7-17/h5,9,11-13,15-18,33H,1-4,6-8,10,14H2,(H,26,27,28)/t18-/m0/s1
InChIKeyUOBCBJPAOJWPGM-SFHVURJKSA-N
MW447.55 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-1-[4-[[1-(1-cyclohexylimidazol-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-cyclohexylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363675) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(1-cyclohexylimidazol-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-cyclohexylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363675
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name[(2S)-1-[4-[[1-(1-cyclohexylimidazol-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(C4CCCCC4)cn3)cn2)c2cccn2n1
InChIInChI=1S/C23H29N9O/c33-14-18-8-4-10-31(18)23-27-22(19-9-5-11-32(19)28-23)26-20-12-30(15-24-20)21-13-29(16-25-21)17-6-2-1-3-7-17/h5,9,11-13,15-18,33H,1-4,6-8,10,14H2,(H,26,27,28)/t18-/m0/s1
InChIKeyUOBCBJPAOJWPGM-SFHVURJKSA-N
XLogP3.32
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[4-[[1-(1-cyclohexylimidazol-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-cyclohexylimidazol-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-cyclohexylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 137363675) is [(2S)-1-[4-[[1-(1-cyclohexylimidazol-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-cyclohexylimidazol-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-cyclohexylimidazol-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(C4CCCCC4)cn3)cn2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(1-cyclohexylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UOBCBJPAOJWPGM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N9O/c33-14-18-8-4-10-31(18)23-27-22(19-9-5-11-32(19)28-23)26-20-12-30(15-24-20)21-13-29(16-25-21)17-6-2-1-3-7-17/h5,9,11-13,15-18,33H,1-4,6-8,10,14H2,(H,26,27,28)/t18-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(1-cyclohexylimidazol-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-cyclohexylimidazol-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 447.55 g/mol, XLogP of 3.32, 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-cyclohexylimidazol-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 137363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).