N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C20H21N5O2 — CID 53318118

IUPACN-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#Cc1cccc(Nc2ncnn3ccc(COC[C@@H]4CNCCO4)c23)c1
InChIInChI=1S/C20H21N5O2/c1-2-15-4-3-5-17(10-15)24-20-19-16(6-8-25(19)23-14-22-20)12-26-13-18-11-21-7-9-27-18/h1,3-6,8,10,14,18,21H,7,9,11-13H2,(H,22,23,24)/t18-/m0/s1
InChIKeyNRLAWORQYLUKAL-SFHVURJKSA-N
MW363.42 g/mol
LogP1.96
Rot. Bonds6

About N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 53318118) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID53318118
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC#Cc1cccc(Nc2ncnn3ccc(COC[C@@H]4CNCCO4)c23)c1
InChIInChI=1S/C20H21N5O2/c1-2-15-4-3-5-17(10-15)24-20-19-16(6-8-25(19)23-14-22-20)12-26-13-18-11-21-7-9-27-18/h1,3-6,8,10,14,18,21H,7,9,11-13H2,(H,22,23,24)/t18-/m0/s1
InChIKeyNRLAWORQYLUKAL-SFHVURJKSA-N
XLogP1.96
TPSA72.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10194801
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-yloxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10195479
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10217590
5-(4-aminobutoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10226418
5-((4-aminopiperidin-1-yl)methyl)-N-(3-ethynylphenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11382411
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-methoxyethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440821
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440830
5-(3-aminopropoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10114464
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(2R)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440833
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(3R)-morpholin-3-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440835
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(1,4-oxazepan-6-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440836
5-[[(2S)-morpholin-2-yl]methoxymethyl]-N-[1-(pyridin-2-ylmethyl)indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440839

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 53318118) is N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C#Cc1cccc(Nc2ncnn3ccc(COC[C@@H]4CNCCO4)c23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NRLAWORQYLUKAL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-15-4-3-5-17(10-15)24-20-19-16(6-8-25(19)23-14-22-20)12-26-13-18-11-21-7-9-27-18/h1,3-6,8,10,14,18,21H,7,9,11-13H2,(H,22,23,24)/t18-/m0/s1.
What are the key properties of N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 363.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 53318118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).