[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane

C36H47F3N12O4S2 — CID 142518108

IUPAC[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
SMILESCc1ncn(C2(C)N=C(N3CCOC[C@H]3C)C=C(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)N2)c1C
InChIInChI=1S/C36H47F3N12O4S2/c1-22-18-54-13-11-48(22)31-16-29(46-56(6,7)52)42-34(43-31)51-28-10-9-26(15-27(28)41-33(51)36(37,38)39)20-57(8,53)47-30-17-32(49-12-14-55-19-23(49)2)45-35(5,44-30)50-21-40-24(3)25(50)4/h9-10,15-17,21-23,44H,11-14,18-20H2,1-8H3/t22-,23-,35?,57?/m1/s1
InChIKeyCOFLAFMNGPIJDM-ODOBCTCZSA-N
MW832.98 g/mol
LogP4.72
Rot. Bonds7

About [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane

[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane (PubChem CID 142518108) has the molecular formula C36H47F3N12O4S2 and a molecular weight of 832.98 g/mol. Its IUPAC name is [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
PubChem CID142518108
Molecular FormulaC36H47F3N12O4S2
Molecular Weight832.98 g/mol
Exact Mass832.32
IUPAC Name[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane
SMILESCc1ncn(C2(C)N=C(N3CCOC[C@H]3C)C=C(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)N2)c1C
InChIInChI=1S/C36H47F3N12O4S2/c1-22-18-54-13-11-48(22)31-16-29(46-56(6,7)52)42-34(43-31)51-28-10-9-26(15-27(28)41-33(51)36(37,38)39)20-57(8,53)47-30-17-32(49-12-14-55-19-23(49)2)45-35(5,44-30)50-21-40-24(3)25(50)4/h9-10,15-17,21-23,44H,11-14,18-20H2,1-8H3/t22-,23-,35?,57?/m1/s1
InChIKeyCOFLAFMNGPIJDM-ODOBCTCZSA-N
XLogP4.72
TPSA169.61 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane with MolForge

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Related Compounds

5-[4-(Methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1H-benzoimidazole
CID 58137176
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
CID 122667350
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-[1-(2-methoxyethyl)piperidin-4-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114583
6-ethyl-N-[5-fluoro-4-[7-fluoro-2-methyl-3-(oxolan-3-yl)benzimidazol-5-yl]pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 124114821
[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 130196695
US11053238, Com. EX. 5
CID 135182139
US11053238, Example 16b
CID 162678193
5-fluoro-4-[(4R)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 162678194
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(4R)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 162678195
5-fluoro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 162678198
4-[6-[2-(Difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine
CID 44554863
US10392376, Example 80
CID 137405596

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane (CID 142518108) is [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane is Cc1ncn(C2(C)N=C(N3CCOC[C@H]3C)C=C(N=S(C)(=O)Cc3ccc4c(c3)nc(C(F)(F)F)n4-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)N2)c1C.
What is the InChIKey of [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
The InChIKey is COFLAFMNGPIJDM-ODOBCTCZSA-N. The full InChI is InChI=1S/C36H47F3N12O4S2/c1-22-18-54-13-11-48(22)31-16-29(46-56(6,7)52)42-34(43-31)51-28-10-9-26(15-27(28)41-33(51)36(37,38)39)20-57(8,53)47-30-17-32(49-12-14-55-19-23(49)2)45-35(5,44-30)50-21-40-24(3)25(50)4/h9-10,15-17,21-23,44H,11-14,18-20H2,1-8H3/t22-,23-,35?,57?/m1/s1.
What are the key properties of [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane?
[2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane has a molecular weight of 832.98 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethylimidazol-1-yl)-2-methyl-4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrimidin-6-yl]imino-[[1-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]methyl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 142518108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).