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

C25H34N10O — CID 118009624

IUPAC5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)Oc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc(-c2nnn(C(C)C)n2)c1
InChIInChI=1S/C25H34N10O/c1-16(2)35-31-24(30-32-35)19-11-21(13-22(12-19)36-17(3)4)29-25-23-18(5-10-34(23)28-15-27-25)14-33-8-6-20(26)7-9-33/h5,10-13,15-17,20H,6-9,14,26H2,1-4H3,(H,27,28,29)
InChIKeyVBPUWVVGXJGULI-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.42
Rot. Bonds8

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

5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118009624) has the molecular formula C25H34N10O and a molecular weight of 490.62 g/mol. Its IUPAC name is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118009624
Molecular FormulaC25H34N10O
Molecular Weight490.62 g/mol
Exact Mass490.29
IUPAC Name5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)Oc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc(-c2nnn(C(C)C)n2)c1
InChIInChI=1S/C25H34N10O/c1-16(2)35-31-24(30-32-35)19-11-21(13-22(12-19)36-17(3)4)29-25-23-18(5-10-34(23)28-15-27-25)14-33-8-6-20(26)7-9-33/h5,10-13,15-17,20H,6-9,14,26H2,1-4H3,(H,27,28,29)
InChIKeyVBPUWVVGXJGULI-UHFFFAOYSA-N
XLogP3.42
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118009624) is 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)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-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)Oc1cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc(-c2nnn(C(C)C)n2)c1.
What is the InChIKey of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VBPUWVVGXJGULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N10O/c1-16(2)35-31-24(30-32-35)19-11-21(13-22(12-19)36-17(3)4)29-25-23-18(5-10-34(23)28-15-27-25)14-33-8-6-20(26)7-9-33/h5,10-13,15-17,20H,6-9,14,26H2,1-4H3,(H,27,28,29).
What are the key properties of 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 490.62 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminopiperidin-1-yl)methyl]-N-[3-propan-2-yloxy-5-(2-propan-2-yltetrazol-5-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118009624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).