dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane

C50H72N17O6S3+ — CID 162133679

IUPACdimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane
SMILESC.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(C2=[N+](C)C=CC2)n1.Cc1nc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C19H24N6O2S.C16H24N5O2S.C14H20N6O2S.CH4/c1-13-12-27-10-9-24(13)17-11-15(23-28(3,4)26)21-19(22-17)18-14(2)20-16-7-5-6-8-25(16)18;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;/h5-8,11,13H,9-10,12H2,1-4H3;5,7,10,12H,6,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18);1H4/q;+1;;/t13-;12-;10-;/m111./s1
InChIKeyHSQIJBMIZNFGQJ-KSVYKKPTSA-N
MW1103.44 g/mol
LogP6.18
Rot. Bonds9

About dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane

dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane (PubChem CID 162133679) has the molecular formula C50H72N17O6S3+ and a molecular weight of 1103.44 g/mol. Its IUPAC name is dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane.

Molecular Properties

Compound Namedimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane
PubChem CID162133679
Molecular FormulaC50H72N17O6S3+
Molecular Weight1103.44 g/mol
Exact Mass1102.50
IUPAC Namedimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane
SMILESC.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(C2=[N+](C)C=CC2)n1.Cc1nc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C19H24N6O2S.C16H24N5O2S.C14H20N6O2S.CH4/c1-13-12-27-10-9-24(13)17-11-15(23-28(3,4)26)21-19(22-17)18-14(2)20-16-7-5-6-8-25(16)18;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;/h5-8,11,13H,9-10,12H2,1-4H3;5,7,10,12H,6,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18);1H4/q;+1;;/t13-;12-;10-;/m111./s1
InChIKeyHSQIJBMIZNFGQJ-KSVYKKPTSA-N
XLogP6.18
TPSA252.03 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.44
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane with MolForge

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Related Compounds

6-[1-[(2S)-1-methoxypropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 118067807
3-[2-methyl-6-[(6-morpholin-4-ylpyridazin-3-yl)amino]pyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
CID 49835227
6-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 56658840
N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-6-(1H-pyrazolo[3,4-b]pyrazin-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 156011264
US9266891, III-38
CID 76070630
US9266891, III-41
CID 76070734
US9266891, III-22
CID 76072256
US9266891, III-24
CID 76072257
US9266891, III-27
CID 76072260
US9266891, III-29
CID 76072370
US9266891, III-30
CID 76072371
3-methyl-N-(1-methylsulfonylpiperidin-4-yl)-6-[6-morpholin-4-yl-1-(2-propan-2-yloxyethyl)imidazo[4,5-c]pyridin-2-yl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 118067813

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane?
The IUPAC name of dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane (CID 162133679) is dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane.
What is the SMILES notation for dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane?
The canonical SMILES for dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane is C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccn[nH]2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(C2=[N+](C)C=CC2)n1.Cc1nc2ccccn2c1-c1nc(N=S(C)(C)=O)cc(N2CCOC[C@H]2C)n1.
What is the InChIKey of dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane?
The InChIKey is HSQIJBMIZNFGQJ-KSVYKKPTSA-N. The full InChI is InChI=1S/C19H24N6O2S.C16H24N5O2S.C14H20N6O2S.CH4/c1-13-12-27-10-9-24(13)17-11-15(23-28(3,4)26)21-19(22-17)18-14(2)20-16-7-5-6-8-25(16)18;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;/h5-8,11,13H,9-10,12H2,1-4H3;5,7,10,12H,6,8-9,11H2,1-4H3;4-5,8,10H,6-7,9H2,1-3H3,(H,15,18);1H4/q;+1;;/t13-;12-;10-;/m111./s1.
What are the key properties of dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane?
dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane has a molecular weight of 1103.44 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-methyl-3H-pyrrol-1-ium-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;methane is sourced from PubChem (CID 162133679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).