4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide

C44H50BClN12O5 — CID 157096090

IUPAC4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide
SMILESCC(=O)NC1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Clc1nc(N2CCOCC2)c2cccn2n1.NC1=Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2C1
InChIInChI=1S/C18H18N6O.C16H21BN2O3.C10H11ClN4O/c19-16-11-13-10-12(3-4-14(13)20-16)17-21-18(23-6-8-25-9-7-23)15-2-1-5-24(15)22-17;1-10(20)18-14-9-11-8-12(6-7-13(11)19-14)17-21-15(2,3)16(4,5)22-17;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10/h1-5,10H,6-9,11H2,(H2,19,20);6-8H,9H2,1-5H3,(H,18,19,20);1-3H,4-7H2
InChIKeyAFFMRZOTGKNLLI-UHFFFAOYSA-N
MW873.23 g/mol
LogP4.70
Rot. Bonds4

About 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide

4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide (PubChem CID 157096090) has the molecular formula C44H50BClN12O5 and a molecular weight of 873.23 g/mol. Its IUPAC name is 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide.

Molecular Properties

Compound Name4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide
PubChem CID157096090
Molecular FormulaC44H50BClN12O5
Molecular Weight873.23 g/mol
Exact Mass872.38
IUPAC Name4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide
SMILESCC(=O)NC1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Clc1nc(N2CCOCC2)c2cccn2n1.NC1=Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2C1
InChIInChI=1S/C18H18N6O.C16H21BN2O3.C10H11ClN4O/c19-16-11-13-10-12(3-4-14(13)20-16)17-21-18(23-6-8-25-9-7-23)15-2-1-5-24(15)22-17;1-10(20)18-14-9-11-8-12(6-7-13(11)19-14)17-21-15(2,3)16(4,5)22-17;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10/h1-5,10H,6-9,11H2,(H2,19,20);6-8H,9H2,1-5H3,(H,18,19,20);1-3H,4-7H2
InChIKeyAFFMRZOTGKNLLI-UHFFFAOYSA-N
XLogP4.70
TPSA183.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.23
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide with MolForge

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Related Compounds

(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
CID 118032959
US10071079, Example 85
CID 132271986
US10071079, Example 88
CID 132271949
US10071079, Example 68
CID 132271969
US10071079, Example 143
CID 132272041
US10071079, Example 150
CID 132272050
US10071079, Example 292
CID 132272168
US10071079, Example 291
CID 132272169
US10071079, Example 315
CID 132272202
US10071079, Example 316
CID 132272211
US10071079, Example 477
CID 132272347
US10071079, Example 610
CID 132272459

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide?
The IUPAC name of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide (CID 157096090) is 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide.
What is the SMILES notation for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide?
The canonical SMILES for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide is CC(=O)NC1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.Clc1nc(N2CCOCC2)c2cccn2n1.NC1=Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2C1.
What is the InChIKey of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide?
The InChIKey is AFFMRZOTGKNLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O.C16H21BN2O3.C10H11ClN4O/c19-16-11-13-10-12(3-4-14(13)20-16)17-21-18(23-6-8-25-9-7-23)15-2-1-5-24(15)22-17;1-10(20)18-14-9-11-8-12(6-7-13(11)19-14)17-21-15(2,3)16(4,5)22-17;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10/h1-5,10H,6-9,11H2,(H2,19,20);6-8H,9H2,1-5H3,(H,18,19,20);1-3H,4-7H2.
What are the key properties of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide?
4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide has a molecular weight of 873.23 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3H-indol-2-amine;N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]acetamide is sourced from PubChem (CID 157096090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).