5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H30N8 — CID 143458775

IUPAC5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2cc(-c3ccc4cn(CC5=CCCC=C5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H30N8/c1-31-9-11-32(12-10-31)17-22-14-23(25-26(27)28-18-29-34(22)25)20-7-8-21-16-33(30-24(21)13-20)15-19-5-3-2-4-6-19/h3,5-8,13-14,16,18H,2,4,9-12,15,17H2,1H3,(H2,27,28,29)
InChIKeyUODTZPPOFLLNHG-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.35
Rot. Bonds5

About 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 143458775) has the molecular formula C26H30N8 and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID143458775
Molecular FormulaC26H30N8
Molecular Weight454.58 g/mol
Exact Mass454.26
IUPAC Name5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN1CCN(Cc2cc(-c3ccc4cn(CC5=CCCC=C5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H30N8/c1-31-9-11-32(12-10-31)17-22-14-23(25-26(27)28-18-29-34(22)25)20-7-8-21-16-33(30-24(21)13-20)15-19-5-3-2-4-6-19/h3,5-8,13-14,16,18H,2,4,9-12,15,17H2,1H3,(H2,27,28,29)
InChIKeyUODTZPPOFLLNHG-UHFFFAOYSA-N
XLogP3.35
TPSA80.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]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-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 143458775) is 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN1CCN(Cc2cc(-c3ccc4cn(CC5=CCCC=C5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UODTZPPOFLLNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8/c1-31-9-11-32(12-10-31)17-22-14-23(25-26(27)28-18-29-34(22)25)20-7-8-21-16-33(30-24(21)13-20)15-19-5-3-2-4-6-19/h3,5-8,13-14,16,18H,2,4,9-12,15,17H2,1H3,(H2,27,28,29).
What are the key properties of 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 454.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 143458775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).