5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C32H34N10 — CID 58529619

IUPAC5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCCN3CCN(c4ncccn4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H34N10/c33-31-30-28(25-10-11-26-22-41(38-29(26)19-25)21-24-7-2-1-3-8-24)20-27(42(30)37-23-36-31)9-4-5-14-39-15-17-40(18-16-39)32-34-12-6-13-35-32/h1-3,6-8,10-13,19-20,22-23H,4-5,9,14-18,21H2,(H2,33,36,37)
InChIKeyNGVDYGIHHXBCLL-UHFFFAOYSA-N
MW558.69 g/mol
LogP4.31
Rot. Bonds9

About 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529619) has the molecular formula C32H34N10 and a molecular weight of 558.69 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529619
Molecular FormulaC32H34N10
Molecular Weight558.69 g/mol
Exact Mass558.30
IUPAC Name5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(CCCCN3CCN(c4ncccn4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C32H34N10/c33-31-30-28(25-10-11-26-22-41(38-29(26)19-25)21-24-7-2-1-3-8-24)20-27(42(30)37-23-36-31)9-4-5-14-39-15-17-40(18-16-39)32-34-12-6-13-35-32/h1-3,6-8,10-13,19-20,22-23H,4-5,9,14-18,21H2,(H2,33,36,37)
InChIKeyNGVDYGIHHXBCLL-UHFFFAOYSA-N
XLogP4.31
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529619) is 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(CCCCN3CCN(c4ncccn4)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NGVDYGIHHXBCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10/c33-31-30-28(25-10-11-26-22-41(38-29(26)19-25)21-24-7-2-1-3-8-24)20-27(42(30)37-23-36-31)9-4-5-14-39-15-17-40(18-16-39)32-34-12-6-13-35-32/h1-3,6-8,10-13,19-20,22-23H,4-5,9,14-18,21H2,(H2,33,36,37).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 558.69 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).