5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H31N7O — CID 159196284

IUPAC5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5nnc(C(C)C)o5)c4)c23)CC1
InChIInChI=1S/C25H31N7O/c1-4-18-8-11-31(12-9-18)15-20-10-13-32-22(20)23(26-16-27-32)28-21-7-5-6-19(14-21)25-30-29-24(33-25)17(2)3/h5-7,10,13-14,16-18H,4,8-9,11-12,15H2,1-3H3,(H,26,27,28)
InChIKeyKORXEEIGGHPDQE-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.27
Rot. Bonds7

About 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 159196284) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID159196284
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5nnc(C(C)C)o5)c4)c23)CC1
InChIInChI=1S/C25H31N7O/c1-4-18-8-11-31(12-9-18)15-20-10-13-32-22(20)23(26-16-27-32)28-21-7-5-6-19(14-21)25-30-29-24(33-25)17(2)3/h5-7,10,13-14,16-18H,4,8-9,11-12,15H2,1-3H3,(H,26,27,28)
InChIKeyKORXEEIGGHPDQE-UHFFFAOYSA-N
XLogP5.27
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 159196284) is 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC1CCN(Cc2ccn3ncnc(Nc4cccc(-c5nnc(C(C)C)o5)c4)c23)CC1.
What is the InChIKey of 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KORXEEIGGHPDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-4-18-8-11-31(12-9-18)15-20-10-13-32-22(20)23(26-16-27-32)28-21-7-5-6-19(14-21)25-30-29-24(33-25)17(2)3/h5-7,10,13-14,16-18H,4,8-9,11-12,15H2,1-3H3,(H,26,27,28).
What are the key properties of 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 445.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperidin-1-yl)methyl]-N-[3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 159196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).