1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone

C22H30N8O — CID 58277717

IUPAC1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone
SMILESCCn1cnc(Nc2nc(N3CCC[C@H]3C(=O)CC3CCCNC3)nn3cccc23)c1
InChIInChI=1S/C22H30N8O/c1-2-28-14-20(24-15-28)25-21-18-8-5-11-30(18)27-22(26-21)29-10-4-7-17(29)19(31)12-16-6-3-9-23-13-16/h5,8,11,14-17,23H,2-4,6-7,9-10,12-13H2,1H3,(H,25,26,27)/t16?,17-/m0/s1
InChIKeyZVFPHGAHONMUJN-DJNXLDHESA-N
MW422.54 g/mol
LogP2.62
Rot. Bonds7

About 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone

1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone (PubChem CID 58277717) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone.

Molecular Properties

Compound Name1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone
PubChem CID58277717
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone
SMILESCCn1cnc(Nc2nc(N3CCC[C@H]3C(=O)CC3CCCNC3)nn3cccc23)c1
InChIInChI=1S/C22H30N8O/c1-2-28-14-20(24-15-28)25-21-18-8-5-11-30(18)27-22(26-21)29-10-4-7-17(29)19(31)12-16-6-3-9-23-13-16/h5,8,11,14-17,23H,2-4,6-7,9-10,12-13H2,1H3,(H,25,26,27)/t16?,17-/m0/s1
InChIKeyZVFPHGAHONMUJN-DJNXLDHESA-N
XLogP2.62
TPSA92.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone?
The IUPAC name of 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone (CID 58277717) is 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone.
What is the SMILES notation for 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone?
The canonical SMILES for 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone is CCn1cnc(Nc2nc(N3CCC[C@H]3C(=O)CC3CCCNC3)nn3cccc23)c1.
What is the InChIKey of 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone?
The InChIKey is ZVFPHGAHONMUJN-DJNXLDHESA-N. The full InChI is InChI=1S/C22H30N8O/c1-2-28-14-20(24-15-28)25-21-18-8-5-11-30(18)27-22(26-21)29-10-4-7-17(29)19(31)12-16-6-3-9-23-13-16/h5,8,11,14-17,23H,2-4,6-7,9-10,12-13H2,1H3,(H,25,26,27)/t16?,17-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone?
1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone has a molecular weight of 422.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[(1-ethylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-piperidin-3-ylethanone is sourced from PubChem (CID 58277717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).