carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride

C39H41ClF3N10O2W- — CID 158314350

IUPACcarbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride
SMILESC[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cc(F)cc3[nH]ccc23)n1.F.[CH3-].[W]
InChIInChI=1S/C21H21FN6O.C17H16ClFN4O.CH3.FH.W/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17;1-10-9-24-5-4-23(10)16-8-15(18)21-17(22-16)13-6-11(19)7-14-12(13)2-3-20-14;;;/h3-6,9-11,13,23H,7-8,12H2,1-2H3;2-3,6-8,10,20H,4-5,9H2,1H3;1H3;1H;/q;;-1;;/t13-;10-;;;/m11.../s1
InChIKeyAOSTZONXVAMTOP-PRRGPKNRSA-N
MW958.11 g/mol
LogP7.63
Rot. Bonds5

About carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride

carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride (PubChem CID 158314350) has the molecular formula C39H41ClF3N10O2W- and a molecular weight of 958.11 g/mol. Its IUPAC name is carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride.

Molecular Properties

Compound Namecarbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride
PubChem CID158314350
Molecular FormulaC39H41ClF3N10O2W-
Molecular Weight958.11 g/mol
Exact Mass957.26
IUPAC Namecarbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride
SMILESC[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cc(F)cc3[nH]ccc23)n1.F.[CH3-].[W]
InChIInChI=1S/C21H21FN6O.C17H16ClFN4O.CH3.FH.W/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17;1-10-9-24-5-4-23(10)16-8-15(18)21-17(22-16)13-6-11(19)7-14-12(13)2-3-20-14;;;/h3-6,9-11,13,23H,7-8,12H2,1-2H3;2-3,6-8,10,20H,4-5,9H2,1H3;1H3;1H;/q;;-1;;/t13-;10-;;;/m11.../s1
InChIKeyAOSTZONXVAMTOP-PRRGPKNRSA-N
XLogP7.63
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.11
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride with MolForge

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Related Compounds

(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 155925935
9-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorobenzyl)-3,7-dioxa-9-azabicyclo[3.3.1]nonane
CID 49837198
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646637
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5o
CID 44520819
Pyrazolo pyrimidine, 5q
CID 44520821
N-ethyl-6-fluoro-3-(5-morpholin-4-ylpyridin-3-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596349
CID 162641668
CID 162641668
8-(1H-imidazol-5-yl)-2-methyl-N-[2-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-3-amine
CID 136215718
4-[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-6-(1H-indol-4-yl)-1,3,5-triazin-2-yl]morpholine
CID 57398248
(3R,4R)-4-N-methyl-4-N-[1-[2-(1-methylindol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 162662371
(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylpyrazol-4-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168271870

Frequently Asked Questions

What is the IUPAC name of carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride?
The IUPAC name of carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride (CID 158314350) is carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride.
What is the SMILES notation for carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride?
The canonical SMILES for carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride is C[C@@H]1COCCN1c1cc(-c2ccnn2C)nc(-c2cc(F)cc3[nH]ccc23)n1.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cc(F)cc3[nH]ccc23)n1.F.[CH3-].[W].
What is the InChIKey of carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride?
The InChIKey is AOSTZONXVAMTOP-PRRGPKNRSA-N. The full InChI is InChI=1S/C21H21FN6O.C17H16ClFN4O.CH3.FH.W/c1-13-12-29-8-7-28(13)20-11-18(19-4-6-24-27(19)2)25-21(26-20)16-9-14(22)10-17-15(16)3-5-23-17;1-10-9-24-5-4-23(10)16-8-15(18)21-17(22-16)13-6-11(19)7-14-12(13)2-3-20-14;;;/h3-6,9-11,13,23H,7-8,12H2,1-2H3;2-3,6-8,10,20H,4-5,9H2,1H3;1H3;1H;/q;;-1;;/t13-;10-;;;/m11.../s1.
What are the key properties of carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride?
carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride has a molecular weight of 958.11 g/mol, XLogP of 7.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3R)-4-[6-chloro-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten;hydrofluoride is sourced from PubChem (CID 158314350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).