methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C39H54BF3N14O4 — CID 159718797

IUPACmethane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC.C.CC1(C)OB(c2cnc(N)nc2C(F)(F)F)OC1(C)C.Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2cccn2n1.Cc1nc(N2CCOCC2)c2cccn2n1
InChIInChI=1S/C15H17N7O.C11H15BF3N3O2.C11H14N4O.2CH4/c1-10-11(9-17-15(16)18-10)13-19-14(21-5-7-23-8-6-21)12-3-2-4-22(12)20-13;1-9(2)10(3,4)20-12(19-9)6-5-17-8(16)18-7(6)11(13,14)15;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h2-4,9H,5-8H2,1H3,(H2,16,17,18);5H,1-4H3,(H2,16,17,18);2-4H,5-8H2,1H3;2*1H4
InChIKeyMZTOLMPRCVWYRL-UHFFFAOYSA-N
MW850.76 g/mol
LogP4.44
Rot. Bonds4

About methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159718797) has the molecular formula C39H54BF3N14O4 and a molecular weight of 850.76 g/mol. Its IUPAC name is methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Namemethane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID159718797
Molecular FormulaC39H54BF3N14O4
Molecular Weight850.76 g/mol
Exact Mass850.45
IUPAC Namemethane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC.C.CC1(C)OB(c2cnc(N)nc2C(F)(F)F)OC1(C)C.Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2cccn2n1.Cc1nc(N2CCOCC2)c2cccn2n1
InChIInChI=1S/C15H17N7O.C11H15BF3N3O2.C11H14N4O.2CH4/c1-10-11(9-17-15(16)18-10)13-19-14(21-5-7-23-8-6-21)12-3-2-4-22(12)20-13;1-9(2)10(3,4)20-12(19-9)6-5-17-8(16)18-7(6)11(13,14)15;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h2-4,9H,5-8H2,1H3,(H2,16,17,18);5H,1-4H3,(H2,16,17,18);2-4H,5-8H2,1H3;2*1H4
InChIKeyMZTOLMPRCVWYRL-UHFFFAOYSA-N
XLogP4.44
TPSA207.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.76
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

Vabametkib
CID 73504719
3-methyl-N-(4-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46887522
3-ethyl-N-(4-methylpyridin-2-yl)-5-(piperazin-1-yl)-1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46887568
3-[2-[(3-fluoro-2-pyridyl)amino]pyrimidin-5-yl]-N-(2-morpholinoethyl)imidazo[1,2-b]pyridazin-6-amine
CID 66551704
5-(4-Morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 122184940
2-(2,6-Difluorobenzyl)-8-(3-methylimidazo[l,2-a] pyridin-6-yl)-7-morpholino-[1,2,4] triazolo[1,5-c] pyrimidin-5-amine
CID 146490655
US10829493, Example 14
CID 155190305
US10829493, Example 15
CID 155190322
CID 118364782
CID 118364782
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
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

Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 159718797) is methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is C.C.CC1(C)OB(c2cnc(N)nc2C(F)(F)F)OC1(C)C.Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2cccn2n1.Cc1nc(N2CCOCC2)c2cccn2n1.
What is the InChIKey of methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MZTOLMPRCVWYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O.C11H15BF3N3O2.C11H14N4O.2CH4/c1-10-11(9-17-15(16)18-10)13-19-14(21-5-7-23-8-6-21)12-3-2-4-22(12)20-13;1-9(2)10(3,4)20-12(19-9)6-5-17-8(16)18-7(6)11(13,14)15;1-9-12-11(14-5-7-16-8-6-14)10-3-2-4-15(10)13-9;;/h2-4,9H,5-8H2,1H3,(H2,16,17,18);5H,1-4H3,(H2,16,17,18);2-4H,5-8H2,1H3;2*1H4.
What are the key properties of methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 850.76 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;4-(2-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159718797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).