carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten

C51H57F2N14O4SW- — CID 157212261

IUPACcarbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
SMILESC.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOC[C@H]5C)cc(-n5c(C)nnc5C)n4)cc(F)cc32)cc1.Cc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[CH3-].[W]
InChIInChI=1S/C28H28FN7O3S.C21H22FN7O.CH4.CH3.W/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-25(23)35)28-30-26(34-11-12-39-16-18(34)2)15-27(31-28)36-19(3)32-33-20(36)4;1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18;;;/h5-10,13-15,18H,11-12,16H2,1-4H3;4-5,8-10,12,23H,6-7,11H2,1-3H3;1H4;1H3;/q;;;-1;/t18-;12-;;;/m11.../s1
InChIKeyXRWCMGGWQJABFF-RPYBFKTDSA-N
MW1184.01 g/mol
LogP8.48
Rot. Bonds8

About carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten

carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten (PubChem CID 157212261) has the molecular formula C51H57F2N14O4SW- and a molecular weight of 1184.01 g/mol. Its IUPAC name is carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten.

Molecular Properties

Compound Namecarbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
PubChem CID157212261
Molecular FormulaC51H57F2N14O4SW-
Molecular Weight1184.01 g/mol
Exact Mass1183.39
IUPAC Namecarbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
SMILESC.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOC[C@H]5C)cc(-n5c(C)nnc5C)n4)cc(F)cc32)cc1.Cc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[CH3-].[W]
InChIInChI=1S/C28H28FN7O3S.C21H22FN7O.CH4.CH3.W/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-25(23)35)28-30-26(34-11-12-39-16-18(34)2)15-27(31-28)36-19(3)32-33-20(36)4;1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18;;;/h5-10,13-15,18H,11-12,16H2,1-4H3;4-5,8-10,12,23H,6-7,11H2,1-3H3;1H4;1H3;/q;;;-1;/t18-;12-;;;/m11.../s1
InChIKeyXRWCMGGWQJABFF-RPYBFKTDSA-N
XLogP8.48
TPSA192.78 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.01
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten with MolForge

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Related Compounds

(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 177380507
(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 177380508
(3R)-4-[2-(1H-indol-4-yl)-7-(4-phenylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 177380509
{2-[4-(1-benzenesulfonyl-1H-indol-4-yl)-6-morpholin-4-yl-pyrimidin-2-yl]-ethyl}-(5-trifluoromethyl-pyridin-2-yl)-amine
CID 68707826
1,2-bis[4-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-[2-(2-fluoro-4-pyridinyl)ethyl]-2-[2-(6-methyl-2-pyridinyl)ethyl]hydrazine
CID 91239943
4-[5-(5-fluoro-1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 140863810
(3R)-4-[2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155376300
(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-2-yl]-3-methylmorpholine
CID 155654934
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155654949
(3R)-4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-pyridinyl]-3-methylmorpholine
CID 155654973
carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;tungsten
CID 157128475
N,N-dimethyl-4-[2-methyl-3-[2-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-6-morpholin-4-ylimidazo[1,2-b]pyridazin-8-yl]imidazole-1-sulfonamide;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 160060159

Frequently Asked Questions

What is the IUPAC name of carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The IUPAC name of carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten (CID 157212261) is carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten.
What is the SMILES notation for carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The canonical SMILES for carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten is C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N5CCOC[C@H]5C)cc(-n5c(C)nnc5C)n4)cc(F)cc32)cc1.Cc1nnc(C)n1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(F)cc3[nH]ccc23)n1.[CH3-].[W].
What is the InChIKey of carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The InChIKey is XRWCMGGWQJABFF-RPYBFKTDSA-N. The full InChI is InChI=1S/C28H28FN7O3S.C21H22FN7O.CH4.CH3.W/c1-17-5-7-22(8-6-17)40(37,38)35-10-9-23-24(13-21(29)14-25(23)35)28-30-26(34-11-12-39-16-18(34)2)15-27(31-28)36-19(3)32-33-20(36)4;1-12-11-30-7-6-28(12)19-10-20(29-13(2)26-27-14(29)3)25-21(24-19)17-8-15(22)9-18-16(17)4-5-23-18;;;/h5-10,13-15,18H,11-12,16H2,1-4H3;4-5,8-10,12,23H,6-7,11H2,1-3H3;1H4;1H3;/q;;;-1;/t18-;12-;;;/m11.../s1.
What are the key properties of carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten has a molecular weight of 1184.01 g/mol, XLogP of 8.48, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(6-fluoro-1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten is sourced from PubChem (CID 157212261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).