methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C39H53BN10O4 — CID 157093326

IUPACmethane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.C.CC1(C)OB(c2cccnc2)OC1(C)C.Cc1nc(N2CCOCC2)c2cccn2n1.c1cncc(-c2nc(N3CCOCC3)c3cccn3n2)c1
InChIInChI=1S/C15H15N5O.C11H16BNO2.C11H14N4O.2CH4/c1-3-12(11-16-5-1)14-17-15(19-7-9-21-10-8-19)13-4-2-6-20(13)18-14;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h1-6,11H,7-10H2;5-8H,1-4H3;2-4H,5-8H2,1H3;2*1H4
InChIKeyAEXONYLUJXICBY-UHFFFAOYSA-N
MW736.73 g/mol
LogP5.16
Rot. Bonds4

About methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157093326) has the molecular formula C39H53BN10O4 and a molecular weight of 736.73 g/mol. Its IUPAC name is methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Namemethane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157093326
Molecular FormulaC39H53BN10O4
Molecular Weight736.73 g/mol
Exact Mass736.43
IUPAC Namemethane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC.C.CC1(C)OB(c2cccnc2)OC1(C)C.Cc1nc(N2CCOCC2)c2cccn2n1.c1cncc(-c2nc(N3CCOCC3)c3cccn3n2)c1
InChIInChI=1S/C15H15N5O.C11H16BNO2.C11H14N4O.2CH4/c1-3-12(11-16-5-1)14-17-15(19-7-9-21-10-8-19)13-4-2-6-20(13)18-14;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h1-6,11H,7-10H2;5-8H,1-4H3;2-4H,5-8H2,1H3;2*1H4
InChIKeyAEXONYLUJXICBY-UHFFFAOYSA-N
XLogP5.16
TPSA129.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

Vabametkib
CID 73504719
4-[2-Methyl-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 71138986
CID 118364782
CID 118364782
6-(6-morpholin-4-yl-3-pyridinyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711891
5-(4-Morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridin-2-amine
CID 122184941
5-[7-[(4-Methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
CID 122184949
4-[4-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine
CID 155524583
8-cyclopentyl-N-[6-(4-morpholin-4-ylpiperidin-1-yl)pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299592
8-cyclopentyl-N-[6-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299991
(S)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)-4-(5-(4-(morpholinomethyl)phenyl)pyrimidin-2-yl)morpholine
CID 73504720
(S)-4-(5-(3-fluoro-4-(morpholinomethyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 73505782
US9266891, III-49
CID 76070846

Frequently Asked Questions

What is the IUPAC name of methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157093326) is methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C.C.CC1(C)OB(c2cccnc2)OC1(C)C.Cc1nc(N2CCOCC2)c2cccn2n1.c1cncc(-c2nc(N3CCOCC3)c3cccn3n2)c1.
What is the InChIKey of methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AEXONYLUJXICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.C11H16BNO2.C11H14N4O.2CH4/c1-3-12(11-16-5-1)14-17-15(19-7-9-21-10-8-19)13-4-2-6-20(13)18-14;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h1-6,11H,7-10H2;5-8H,1-4H3;2-4H,5-8H2,1H3;2*1H4.
What are the key properties of methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 736.73 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;4-(2-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157093326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).