5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H26ClN7O2 — CID 11712721

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O2/c25-21-13-19(4-5-22(21)34-15-20-3-1-2-9-32(20)33)29-24-23-17(6-12-31(23)28-16-27-24)14-30-10-7-18(26)8-11-30/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,27,28,29)
InChIKeyXJKTUTUQMCPTDY-UHFFFAOYSA-N
MW479.97 g/mol
LogP3.26
Rot. Bonds7

About 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11712721) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11712721
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1
InChIInChI=1S/C24H26ClN7O2/c25-21-13-19(4-5-22(21)34-15-20-3-1-2-9-32(20)33)29-24-23-17(6-12-31(23)28-16-27-24)14-30-10-7-18(26)8-11-30/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,27,28,29)
InChIKeyXJKTUTUQMCPTDY-UHFFFAOYSA-N
XLogP3.26
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11712721) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc[n+]5[O-])c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XJKTUTUQMCPTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c25-21-13-19(4-5-22(21)34-15-20-3-1-2-9-32(20)33)29-24-23-17(6-12-31(23)28-16-27-24)14-30-10-7-18(26)8-11-30/h1-6,9,12-13,16,18H,7-8,10-11,14-15,26H2,(H,27,28,29).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 479.97 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11712721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).