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

C25H26ClFN6O — CID 11698674

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H26ClFN6O/c26-22-13-21(4-5-23(22)34-15-17-2-1-3-19(27)12-17)31-25-24-18(6-11-33(24)30-16-29-25)14-32-9-7-20(28)8-10-32/h1-6,11-13,16,20H,7-10,14-15,28H2,(H,29,30,31)
InChIKeyZZRGSHVUZJRFKX-UHFFFAOYSA-N
MW480.98 g/mol
LogP4.77
Rot. Bonds7

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11698674) has the molecular formula C25H26ClFN6O and a molecular weight of 480.98 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)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-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11698674
Molecular FormulaC25H26ClFN6O
Molecular Weight480.98 g/mol
Exact Mass480.18
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H26ClFN6O/c26-22-13-21(4-5-23(22)34-15-17-2-1-3-19(27)12-17)31-25-24-18(6-11-33(24)30-16-29-25)14-32-9-7-20(28)8-10-32/h1-6,11-13,16,20H,7-10,14-15,28H2,(H,29,30,31)
InChIKeyZZRGSHVUZJRFKX-UHFFFAOYSA-N
XLogP4.77
TPSA80.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)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-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11698674) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)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-[(3-fluorophenyl)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-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZZRGSHVUZJRFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O/c26-22-13-21(4-5-23(22)34-15-17-2-1-3-19(27)12-17)31-25-24-18(6-11-33(24)30-16-29-25)14-32-9-7-20(28)8-10-32/h1-6,11-13,16,20H,7-10,14-15,28H2,(H,29,30,31).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 480.98 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11698674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).