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

C23H25ClN8O — CID 11590799

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C23H25ClN8O/c24-20-11-18(1-2-21(20)33-14-19-12-26-6-7-27-19)30-23-22-16(3-10-32(22)29-15-28-23)13-31-8-4-17(25)5-9-31/h1-3,6-7,10-12,15,17H,4-5,8-9,13-14,25H2,(H,28,29,30)
InChIKeyYNFCRDTVTDENKG-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.42
Rot. Bonds7

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 11590799) has the molecular formula C23H25ClN8O and a molecular weight of 464.96 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID11590799
Molecular FormulaC23H25ClN8O
Molecular Weight464.96 g/mol
Exact Mass464.18
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C23H25ClN8O/c24-20-11-18(1-2-21(20)33-14-19-12-26-6-7-27-19)30-23-22-16(3-10-32(22)29-15-28-23)13-31-8-4-17(25)5-9-31/h1-3,6-7,10-12,15,17H,4-5,8-9,13-14,25H2,(H,28,29,30)
InChIKeyYNFCRDTVTDENKG-UHFFFAOYSA-N
XLogP3.42
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)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-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 11590799) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)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-(pyrazin-2-ylmethoxy)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-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YNFCRDTVTDENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O/c24-20-11-18(1-2-21(20)33-14-19-12-26-6-7-27-19)30-23-22-16(3-10-32(22)29-15-28-23)13-31-8-4-17(25)5-9-31/h1-3,6-7,10-12,15,17H,4-5,8-9,13-14,25H2,(H,28,29,30).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 464.96 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11590799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).