(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol

C21H29FN6O3 — CID 175730856

IUPAC(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCC[C@H](CCO)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)c(F)c3)n2n1
InChIInChI=1S/C21H29FN6O3/c1-3-4-16(7-9-29)31-21-26-19(23)20-25-13-15(28(20)27-21)11-14-5-6-18(17(22)12-14)30-10-8-24-2/h5-6,12-13,16,24,29H,3-4,7-11H2,1-2H3,(H2,23,26,27)/t16-/m1/s1
InChIKeyDCSRCDFHJLKXLH-MRXNPFEDSA-N
MW432.50 g/mol
LogP1.96
Rot. Bonds12

About (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol

(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (PubChem CID 175730856) has the molecular formula C21H29FN6O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.

Molecular Properties

Compound Name(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
PubChem CID175730856
Molecular FormulaC21H29FN6O3
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
SMILESCCC[C@H](CCO)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)c(F)c3)n2n1
InChIInChI=1S/C21H29FN6O3/c1-3-4-16(7-9-29)31-21-26-19(23)20-25-13-15(28(20)27-21)11-14-5-6-18(17(22)12-14)30-10-8-24-2/h5-6,12-13,16,24,29H,3-4,7-11H2,1-2H3,(H2,23,26,27)/t16-/m1/s1
InChIKeyDCSRCDFHJLKXLH-MRXNPFEDSA-N
XLogP1.96
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol with MolForge

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Related Compounds

3-[4-amino-7-[[3-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol
CID 157021944
2-heptan-4-yloxy-7-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155057882
7-(cyclohexylmethyl)-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167689185
2-butoxy-7-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 155046314
2-butoxy-7-[[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 164738989
1-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 155046522
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
7-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-butoxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021975
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053789
1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol
CID 155053879
7-[(3,5-dimethylcyclohexyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167627588
1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 168765134

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The IUPAC name of (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol (CID 175730856) is (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol.
What is the SMILES notation for (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The canonical SMILES for (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is CCC[C@H](CCO)Oc1nc(N)c2ncc(Cc3ccc(OCCNC)c(F)c3)n2n1.
What is the InChIKey of (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
The InChIKey is DCSRCDFHJLKXLH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29FN6O3/c1-3-4-16(7-9-29)31-21-26-19(23)20-25-13-15(28(20)27-21)11-14-5-6-18(17(22)12-14)30-10-8-24-2/h5-6,12-13,16,24,29H,3-4,7-11H2,1-2H3,(H2,23,26,27)/t16-/m1/s1.
What are the key properties of (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol?
(3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol has a molecular weight of 432.50 g/mol, XLogP of 1.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-amino-7-[[3-fluoro-4-[2-(methylamino)ethoxy]phenyl]methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxyhexan-1-ol is sourced from PubChem (CID 175730856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).