2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile

C24H22N6O2 — CID 66712286

IUPAC2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12
InChIInChI=1S/C24H22N6O2/c25-11-14-32-23-4-2-1-3-21(23)22-10-9-20-17-26-24(28-30(20)22)27-18-5-7-19(8-6-18)29-12-15-31-16-13-29/h1-10,17H,12-16H2,(H,27,28)
InChIKeyFCASTVMHZHJZRZ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile

2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile (PubChem CID 66712286) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
PubChem CID66712286
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12
InChIInChI=1S/C24H22N6O2/c25-11-14-32-23-4-2-1-3-21(23)22-10-9-20-17-26-24(28-30(20)22)27-18-5-7-19(8-6-18)29-12-15-31-16-13-29/h1-10,17H,12-16H2,(H,27,28)
InChIKeyFCASTVMHZHJZRZ-UHFFFAOYSA-N
XLogP3.88
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-(2-methoxyphenyl)-N-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57399415
2-methyl-N-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]propane-2-sulfonamide
CID 66711902
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetic acid
CID 66712091
2-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenoxy]acetonitrile
CID 66712324
N-(3-fluoro-4-morpholin-4-ylphenyl)-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710818
7-(2-ethoxyphenyl)-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712191
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
7-(2-methoxyphenyl)-N-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712598
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
CID 66712335
N-(4-morpholin-4-ylphenyl)-[1,2,4]triazino[1,6-a]indol-2-amine
CID 66710560
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile (CID 66712286) is 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile is N#CCOc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nn12.
What is the InChIKey of 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile?
The InChIKey is FCASTVMHZHJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c25-11-14-32-23-4-2-1-3-21(23)22-10-9-20-17-26-24(28-30(20)22)27-18-5-7-19(8-6-18)29-12-15-31-16-13-29/h1-10,17H,12-16H2,(H,27,28).
What are the key properties of 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile?
2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile has a molecular weight of 426.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]acetonitrile is sourced from PubChem (CID 66712286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).