N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide

C113H97N41O13S+2 — CID 158587896

IUPACN-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide
SMILESC[n+]1ccnc2c(=O)[nH]c(=O)[nH]c21.C[n+]1ccnc2c(NC(=O)c3ccccc3)[nH]c(=O)nc21.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2nccnc2nc1=O.Cn1ccc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21.Cn1ccc2c(NC(=O)c3ccccc3)ncnc21.Cn1cnc2c(NC(=O)c3ccccc3)nc(=O)n(C)c21.Cn1ncc2c(NC(=O)c3ccccc3)ncnc21.Cn1nnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H17N5O2.C14H13N5O2.C14H11N5O2.C14H12N4O.C13H11N5O.C12H10N6O.C11H9N3OS.C7H6N4O2.C7H6N4O/c1-26-13-12-16-17(22-19(27)14-8-4-2-5-9-14)23-21(24-18(16)26)25-20(28)15-10-6-3-7-11-15;1-18-8-15-10-11(17-14(21)19(2)13(10)18)16-12(20)9-6-4-3-5-7-9;1-19-8-7-15-10-11(17-14(21)18-12(10)19)16-13(20)9-5-3-2-4-6-9;1-18-8-7-11-12(15-9-16-13(11)18)17-14(19)10-5-3-2-4-6-10;1-18-12-10(7-16-18)11(14-8-15-12)17-13(19)9-5-3-2-4-6-9;1-18-11-9(16-17-18)10(13-7-14-11)15-12(19)8-5-3-2-4-6-8;1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-11-3-2-8-4-5(11)9-7(13)10-6(4)12;1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-13H,1H3,(H2,22,23,24,25,27,28);3-8H,1-2H3,(H,16,17,20,21);2-8H,1H3,(H,16,17,20,21);2-9H,1H3,(H,15,16,17,19);2-8H,1H3,(H,14,15,17,19);2-7H,1H3,(H,13,14,15,19);2-6H,1H3,(H,12,13,15);2-3H,1H3,(H,10,12,13);2-4H,1H3/p+2
InChIKeyXGIWPNRAVOSYQU-UHFFFAOYSA-P
MW2269.36 g/mol
LogP9.78
Rot. Bonds14

About N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide

N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide (PubChem CID 158587896) has the molecular formula C113H97N41O13S+2 and a molecular weight of 2269.36 g/mol. Its IUPAC name is N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound NameN-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide
PubChem CID158587896
Molecular FormulaC113H97N41O13S+2
Molecular Weight2269.36 g/mol
Exact Mass2267.79
IUPAC NameN-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide
SMILESC[n+]1ccnc2c(=O)[nH]c(=O)[nH]c21.C[n+]1ccnc2c(NC(=O)c3ccccc3)[nH]c(=O)nc21.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2nccnc2nc1=O.Cn1ccc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21.Cn1ccc2c(NC(=O)c3ccccc3)ncnc21.Cn1cnc2c(NC(=O)c3ccccc3)nc(=O)n(C)c21.Cn1ncc2c(NC(=O)c3ccccc3)ncnc21.Cn1nnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H17N5O2.C14H13N5O2.C14H11N5O2.C14H12N4O.C13H11N5O.C12H10N6O.C11H9N3OS.C7H6N4O2.C7H6N4O/c1-26-13-12-16-17(22-19(27)14-8-4-2-5-9-14)23-21(24-18(16)26)25-20(28)15-10-6-3-7-11-15;1-18-8-15-10-11(17-14(21)19(2)13(10)18)16-12(20)9-6-4-3-5-7-9;1-19-8-7-15-10-11(17-14(21)18-12(10)19)16-13(20)9-5-3-2-4-6-9;1-18-8-7-11-12(15-9-16-13(11)18)17-14(19)10-5-3-2-4-6-10;1-18-12-10(7-16-18)11(14-8-15-12)17-13(19)9-5-3-2-4-6-9;1-18-11-9(16-17-18)10(13-7-14-11)15-12(19)8-5-3-2-4-6-8;1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-11-3-2-8-4-5(11)9-7(13)10-6(4)12;1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-13H,1H3,(H2,22,23,24,25,27,28);3-8H,1-2H3,(H,16,17,20,21);2-8H,1H3,(H,16,17,20,21);2-9H,1H3,(H,15,16,17,19);2-8H,1H3,(H,14,15,17,19);2-7H,1H3,(H,13,14,15,19);2-6H,1H3,(H,12,13,15);2-3H,1H3,(H,10,12,13);2-4H,1H3/p+2
InChIKeyXGIWPNRAVOSYQU-UHFFFAOYSA-P
XLogP9.78
TPSA670.52 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds14
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.36
LogP ≤ 59.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide?
The IUPAC name of N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide (CID 158587896) is N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide.
What is the SMILES notation for N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide?
The canonical SMILES for N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide is C[n+]1ccnc2c(=O)[nH]c(=O)[nH]c21.C[n+]1ccnc2c(NC(=O)c3ccccc3)[nH]c(=O)nc21.Cn1cc2c(nc1=O)Nc1ccccc1S2.Cn1cc2nccnc2nc1=O.Cn1ccc2c(NC(=O)c3ccccc3)nc(NC(=O)c3ccccc3)nc21.Cn1ccc2c(NC(=O)c3ccccc3)ncnc21.Cn1cnc2c(NC(=O)c3ccccc3)nc(=O)n(C)c21.Cn1ncc2c(NC(=O)c3ccccc3)ncnc21.Cn1nnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide?
The InChIKey is XGIWPNRAVOSYQU-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H17N5O2.C14H13N5O2.C14H11N5O2.C14H12N4O.C13H11N5O.C12H10N6O.C11H9N3OS.C7H6N4O2.C7H6N4O/c1-26-13-12-16-17(22-19(27)14-8-4-2-5-9-14)23-21(24-18(16)26)25-20(28)15-10-6-3-7-11-15;1-18-8-15-10-11(17-14(21)19(2)13(10)18)16-12(20)9-6-4-3-5-7-9;1-19-8-7-15-10-11(17-14(21)18-12(10)19)16-13(20)9-5-3-2-4-6-9;1-18-8-7-11-12(15-9-16-13(11)18)17-14(19)10-5-3-2-4-6-10;1-18-12-10(7-16-18)11(14-8-15-12)17-13(19)9-5-3-2-4-6-9;1-18-11-9(16-17-18)10(13-7-14-11)15-12(19)8-5-3-2-4-6-8;1-14-6-9-10(13-11(14)15)12-7-4-2-3-5-8(7)16-9;1-11-3-2-8-4-5(11)9-7(13)10-6(4)12;1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-13H,1H3,(H2,22,23,24,25,27,28);3-8H,1-2H3,(H,16,17,20,21);2-8H,1H3,(H,16,17,20,21);2-9H,1H3,(H,15,16,17,19);2-8H,1H3,(H,14,15,17,19);2-7H,1H3,(H,13,14,15,19);2-6H,1H3,(H,12,13,15);2-3H,1H3,(H,10,12,13);2-4H,1H3/p+2.
What are the key properties of N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide?
N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide has a molecular weight of 2269.36 g/mol, XLogP of 9.78, 14 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamido-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3,9-dimethyl-2-oxopurin-6-yl)benzamide;N-(8-methyl-2-oxo-3H-pteridin-8-ium-4-yl)benzamide;8-methyl-1H-pteridin-8-ium-2,4-dione;3-methylpteridin-2-one;N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzamide;3-methyl-10H-pyrimido[5,4-b][1,4]benzothiazin-2-one;N-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)benzamide;N-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 158587896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).