tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane

C72H85N27O13S2 — CID 157173537

IUPACtris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane
SMILESCS(=O)(=O)O.CS(C)=O.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1
InChIInChI=1S/3C23H25N9O3.C2H6OS.CH4O3S/c3*1-14-6-5-9-32(14)22-24-10-15(11-25-22)16-7-4-8-17(27-16)28-18(33)12-31-13-26-20-19(31)21(34)30(3)23(35)29(20)2;1-4(2)3;1-5(2,3)4/h3*4,7-8,10-11,13-14H,5-6,9,12H2,1-3H3,(H,27,28,33);1-2H3;1H3,(H,2,3,4)/t3*14-;;/m000../s1
InChIKeyABVAFHORXPRGDT-UCLFVTEUSA-N
MW1600.78 g/mol
LogP2.24
Rot. Bonds15

About tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane

tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane (PubChem CID 157173537) has the molecular formula C72H85N27O13S2 and a molecular weight of 1600.78 g/mol. Its IUPAC name is tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane.

Molecular Properties

Compound Nametris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane
PubChem CID157173537
Molecular FormulaC72H85N27O13S2
Molecular Weight1600.78 g/mol
Exact Mass1599.63
IUPAC Nametris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane
SMILESCS(=O)(=O)O.CS(C)=O.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1
InChIInChI=1S/3C23H25N9O3.C2H6OS.CH4O3S/c3*1-14-6-5-9-32(14)22-24-10-15(11-25-22)16-7-4-8-17(27-16)28-18(33)12-31-13-26-20-19(31)21(34)30(3)23(35)29(20)2;1-4(2)3;1-5(2,3)4/h3*4,7-8,10-11,13-14H,5-6,9,12H2,1-3H3,(H,27,28,33);1-2H3;1H3,(H,2,3,4)/t3*14-;;/m000../s1
InChIKeyABVAFHORXPRGDT-UCLFVTEUSA-N
XLogP2.24
TPSA469.93 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001600.78
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane with MolForge

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Related Compounds

6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyrazine-5,7-dione;6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyridine-5,7-dione;3-(4-fluoro-3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
CID 167676231
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961291
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961293
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961327
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961329
(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
CID 157379989
(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-(oxetan-3-ylmethyl)-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;oxetan-3-ylmethyl methanesulfonate
CID 157796179
(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 158012611
(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide;(2S)-2-[1-(2,4-dioxopentyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 158297860
(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]propanamide
CID 158895733
(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5-fluoro-6-methyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide);2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 158905361
N-[6-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;N-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanamide;(2S)-N-[6-(5,6-dimethyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-(5,6-dimethyl-3-pyridinyl)-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]acetamide;bis((2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide)
CID 159871809

Frequently Asked Questions

What is the IUPAC name of tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane?
The IUPAC name of tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane (CID 157173537) is tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane.
What is the SMILES notation for tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane?
The canonical SMILES for tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane is CS(=O)(=O)O.CS(C)=O.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.C[C@H]1CCCN1c1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1.
What is the InChIKey of tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane?
The InChIKey is ABVAFHORXPRGDT-UCLFVTEUSA-N. The full InChI is InChI=1S/3C23H25N9O3.C2H6OS.CH4O3S/c3*1-14-6-5-9-32(14)22-24-10-15(11-25-22)16-7-4-8-17(27-16)28-18(33)12-31-13-26-20-19(31)21(34)30(3)23(35)29(20)2;1-4(2)3;1-5(2,3)4/h3*4,7-8,10-11,13-14H,5-6,9,12H2,1-3H3,(H,27,28,33);1-2H3;1H3,(H,2,3,4)/t3*14-;;/m000../s1.
What are the key properties of tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane?
tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane has a molecular weight of 1600.78 g/mol, XLogP of 2.24, 15 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane is sourced from PubChem (CID 157173537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).