N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide

C26H30N6O4 — CID 167209890

IUPACN-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide
SMILESCC#CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3ccccc3O)nn2c1
InChIInChI=1S/C26H30N6O4/c1-2-5-20(33)8-9-24(35)28-11-10-27-17-19-16-22-26(31-12-14-36-15-13-31)29-25(30-32(22)18-19)21-6-3-4-7-23(21)34/h3-4,6-7,16,18,27,34H,8-15,17H2,1H3,(H,28,35)
InChIKeyGDIREMGBWYFNEI-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.52
Rot. Bonds10

About N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide

N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide (PubChem CID 167209890) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide.

Molecular Properties

Compound NameN-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide
PubChem CID167209890
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide
SMILESCC#CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3ccccc3O)nn2c1
InChIInChI=1S/C26H30N6O4/c1-2-5-20(33)8-9-24(35)28-11-10-27-17-19-16-22-26(31-12-14-36-15-13-31)29-25(30-32(22)18-19)21-6-3-4-7-23(21)34/h3-4,6-7,16,18,27,34H,8-15,17H2,1H3,(H,28,35)
InChIKeyGDIREMGBWYFNEI-UHFFFAOYSA-N
XLogP1.52
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide with MolForge

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Related Compounds

ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 167209835
N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide
CID 167210002
N-[4-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]butanamide
CID 149372125
N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
4-(4-methylphenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-4-oxobutanamide
CID 39248691
N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 164979516
ethyl N-[5-[6-[[4-(4-oxohept-5-ynoyl)piperazin-1-yl]methyl]-4-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 164972629
N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 162645185
4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine
CID 123939923
1-methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
2-[2-(1H-indazol-4-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol
CID 121300711
N-ethyl-3-(3-morpholin-4-yl-2-oxoquinoxalin-1-yl)propanamide
CID 91951590

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide?
The IUPAC name of N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide (CID 167209890) is N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide.
What is the SMILES notation for N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide?
The canonical SMILES for N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide is CC#CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3ccccc3O)nn2c1.
What is the InChIKey of N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide?
The InChIKey is GDIREMGBWYFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-2-5-20(33)8-9-24(35)28-11-10-27-17-19-16-22-26(31-12-14-36-15-13-31)29-25(30-32(22)18-19)21-6-3-4-7-23(21)34/h3-4,6-7,16,18,27,34H,8-15,17H2,1H3,(H,28,35).
What are the key properties of N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide?
N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide has a molecular weight of 490.56 g/mol, XLogP of 1.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-hydroxyphenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-4-oxohept-5-ynamide is sourced from PubChem (CID 167209890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).