5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H26FN7O — CID 10226418

IUPAC5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C25H26FN7O/c26-21-5-3-4-18(12-21)15-33-23-7-6-22(13-20(23)14-29-33)31-25-24-19(16-34-11-2-1-9-27)8-10-32(24)30-17-28-25/h3-8,10,12-14,17H,1-2,9,11,15-16,27H2,(H,28,30,31)
InChIKeyMRDZXMOZCRVRBY-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.27
Rot. Bonds10

About 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 10226418) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID10226418
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C25H26FN7O/c26-21-5-3-4-18(12-21)15-33-23-7-6-22(13-20(23)14-29-33)31-25-24-19(16-34-11-2-1-9-27)8-10-32(24)30-17-28-25/h3-8,10,12-14,17H,1-2,9,11,15-16,27H2,(H,28,30,31)
InChIKeyMRDZXMOZCRVRBY-UHFFFAOYSA-N
XLogP4.27
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bms-599626
CID 10437018
N-(1H-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5H-furo[3,4-d]pyrimidin-4-amine
CID 92132733
4-Amino-6-{[1-(3-Fluorobenzyl)-1h-Indazol-5-Yl]amino}pyrimidine-5-Carbaldehyde O-(2-Methoxyethyl)oxime
CID 17747343
(5-[1,4]Diazepan-1-ylmethyl-pyrrolo[2,1-f][1,2,4]triazin-4-yl)-[1-(3-fluoro-benzyl)-1H-indazol-5-yl]-amine
CID 9825976
morpholin-3-ylmethyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10098508
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10115240
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(piperidin-4-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10116123
(6R)-1-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-6-ol
CID 10117051
[5-(4-amino-piperidin-1-ylmethyl)-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-[1-(3-fluoro-benzyl)-1H-indazol-5-yl]-amine
CID 10151881
2-(1-{4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidin-4-ylamino)-ethanol
CID 10152514
2-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]ethanol
CID 10159833
5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10194801

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 10226418) is 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is NCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MRDZXMOZCRVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c26-21-5-3-4-18(12-21)15-33-23-7-6-22(13-20(23)14-29-33)31-25-24-19(16-34-11-2-1-9-27)8-10-32(24)30-17-28-25/h3-8,10,12-14,17H,1-2,9,11,15-16,27H2,(H,28,30,31).
What are the key properties of 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 459.53 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 10226418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).