5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C33H35N9 — CID 58529664

IUPAC5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H35N9/c1-24-7-5-13-35-33(24)40-17-15-39(16-18-40)14-6-10-28-20-29(31-32(34)36-23-37-42(28)31)26-11-12-27-22-41(38-30(27)19-26)21-25-8-3-2-4-9-25/h2-5,7-9,11-13,19-20,22-23H,6,10,14-18,21H2,1H3,(H2,34,36,37)
InChIKeySIWYSEKZNMNTND-UHFFFAOYSA-N
MW557.71 g/mol
LogP4.83
Rot. Bonds8

About 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529664) has the molecular formula C33H35N9 and a molecular weight of 557.71 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529664
Molecular FormulaC33H35N9
Molecular Weight557.71 g/mol
Exact Mass557.30
IUPAC Name5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H35N9/c1-24-7-5-13-35-33(24)40-17-15-39(16-18-40)14-6-10-28-20-29(31-32(34)36-23-37-42(28)31)26-11-12-27-22-41(38-30(27)19-26)21-25-8-3-2-4-9-25/h2-5,7-9,11-13,19-20,22-23H,6,10,14-18,21H2,1H3,(H2,34,36,37)
InChIKeySIWYSEKZNMNTND-UHFFFAOYSA-N
XLogP4.83
TPSA93.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]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-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529664) is 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SIWYSEKZNMNTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9/c1-24-7-5-13-35-33(24)40-17-15-39(16-18-40)14-6-10-28-20-29(31-32(34)36-23-37-42(28)31)26-11-12-27-22-41(38-30(27)19-26)21-25-8-3-2-4-9-25/h2-5,7-9,11-13,19-20,22-23H,6,10,14-18,21H2,1H3,(H2,34,36,37).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 557.71 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).