(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol

C19H26N6O — CID 25190763

IUPAC(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIInChI=1S/C19H26N6O/c1-4-15(12-26)22-19-23-17(20-10-14-8-6-5-7-9-14)18-21-11-16(13(2)3)25(18)24-19/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKeyITFLOJJAVYXCTM-OAHLLOKOSA-N
MW354.46 g/mol
LogP3.04
Rot. Bonds8

About (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol

(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol (PubChem CID 25190763) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol
PubChem CID25190763
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1
InChIInChI=1S/C19H26N6O/c1-4-15(12-26)22-19-23-17(20-10-14-8-6-5-7-9-14)18-21-11-16(13(2)3)25(18)24-19/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKeyITFLOJJAVYXCTM-OAHLLOKOSA-N
XLogP3.04
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol (CID 25190763) is (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncc(C(C)C)n2n1.
What is the InChIKey of (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol?
The InChIKey is ITFLOJJAVYXCTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-15(12-26)22-19-23-17(20-10-14-8-6-5-7-9-14)18-21-11-16(13(2)3)25(18)24-19/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol?
(2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol has a molecular weight of 354.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(benzylamino)-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25190763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).