5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H28N6 — CID 131980319

IUPAC5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)CN1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C21H28N6/c1-14(2)12-26-9-7-16(8-10-26)19-11-18(15-3-5-17(22)6-4-15)20-21(23)24-13-25-27(19)20/h3-6,11,13-14,16H,7-10,12,22H2,1-2H3,(H2,23,24,25)
InChIKeyQNLMQHXUJXBJSN-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.40
Rot. Bonds4

About 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 131980319) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID131980319
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)CN1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnn23)CC1
InChIInChI=1S/C21H28N6/c1-14(2)12-26-9-7-16(8-10-26)19-11-18(15-3-5-17(22)6-4-15)20-21(23)24-13-25-27(19)20/h3-6,11,13-14,16H,7-10,12,22H2,1-2H3,(H2,23,24,25)
InChIKeyQNLMQHXUJXBJSN-UHFFFAOYSA-N
XLogP3.40
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 131980319) is 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)CN1CCC(c2cc(-c3ccc(N)cc3)c3c(N)ncnn23)CC1.
What is the InChIKey of 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QNLMQHXUJXBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-14(2)12-26-9-7-16(8-10-26)19-11-18(15-3-5-17(22)6-4-15)20-21(23)24-13-25-27(19)20/h3-6,11,13-14,16H,7-10,12,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 364.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-7-[1-(2-methylpropyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 131980319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).