dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane

C50H68N16O6S3 — CID 158748344

IUPACdimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccn2C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.Cc1cc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C20H25N5O2S.C16H23N5O2S.C14H20N6O2S/c1-14-11-16-7-5-6-8-25(16)19(14)20-21-17(23-28(3,4)26)12-18(22-20)24-9-10-27-13-15(24)2;1-12-11-23-9-8-21(12)15-10-14(19-24(3,4)22)17-16(18-15)13-6-5-7-20(13)2;1-10-9-22-7-6-20(10)13-8-12(19-23(2,3)21)16-14(17-13)11-4-5-15-18-11/h5-8,11-12,15H,9-10,13H2,1-4H3;5-7,10,12H,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18)/t15-;12-;10-/m111/s1
InChIKeyINDRTCLRDRPKJV-MBDVPGNISA-N
MW1085.40 g/mol
LogP6.81
Rot. Bonds9

About dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane

dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 158748344) has the molecular formula C50H68N16O6S3 and a molecular weight of 1085.40 g/mol. Its IUPAC name is dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
PubChem CID158748344
Molecular FormulaC50H68N16O6S3
Molecular Weight1085.40 g/mol
Exact Mass1084.47
IUPAC Namedimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccn2C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.Cc1cc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C20H25N5O2S.C16H23N5O2S.C14H20N6O2S/c1-14-11-16-7-5-6-8-25(16)19(14)20-21-17(23-28(3,4)26)12-18(22-20)24-9-10-27-13-15(24)2;1-12-11-23-9-8-21(12)15-10-14(19-24(3,4)22)17-16(18-15)13-6-5-7-20(13)2;1-10-9-22-7-6-20(10)13-8-12(19-23(2,3)21)16-14(17-13)11-4-5-15-18-11/h5-8,11-12,15H,9-10,13H2,1-4H3;5-7,10,12H,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18)/t15-;12-;10-/m111/s1
InChIKeyINDRTCLRDRPKJV-MBDVPGNISA-N
XLogP6.81
TPSA241.06 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.40
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane with MolForge

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Related Compounds

4-[6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
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US11111247, Example 2
CID 146449024
Atr-IN-13
CID 163408899
(3R)-4-[7-[1-[5-(difluoromethyl)-3-pyridinyl]-3,5-dimethylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
CID 163937839
4-[6-(1H-indazol-5-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 70682712
US10772893, Example 169
CID 118869319
US10392376, Example 51
CID 137417797
US10544143, Example 75
CID 138686399
(R)-3-methyl-4-(1-(methylsulfonyl)-6-(1H-pyrazol-3-yl)-1H-pyrrolo[3,2-c][1,7]naphthyridin-4-yl)morpholine
CID 163253678
(3R)-4-[7-(3,5-dimethyl-1-pyridazin-4-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
CID 163443233
(R)-3-methyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-7-(3-methyl-1H-pyrazol-5-yl)imidazo[1,5-b]pyridazin-2-yl)morpholine
CID 168071293
(3R)-4-[7-(3,5-dimethyl-1-pyridin-3-ylpyrazol-4-yl)-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methylmorpholine
CID 168678889

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 158748344) is dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccn2C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.Cc1cc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is INDRTCLRDRPKJV-MBDVPGNISA-N. The full InChI is InChI=1S/C20H25N5O2S.C16H23N5O2S.C14H20N6O2S/c1-14-11-16-7-5-6-8-25(16)19(14)20-21-17(23-28(3,4)26)12-18(22-20)24-9-10-27-13-15(24)2;1-12-11-23-9-8-21(12)15-10-14(19-24(3,4)22)17-16(18-15)13-6-5-7-20(13)2;1-10-9-22-7-6-20(10)13-8-12(19-23(2,3)21)16-14(17-13)11-4-5-15-18-11/h5-8,11-12,15H,9-10,13H2,1-4H3;5-7,10,12H,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18)/t15-;12-;10-/m111/s1.
What are the key properties of dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 1085.40 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylindolizin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methylpyrrol-2-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 158748344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).