4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium

C48H51N11O3Ru — CID 20811295

IUPAC4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C28H35N7O3.2C10H8N2.Ru/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33);2*1-8H;
InChIKeyYWKNIINXXQDWIN-UHFFFAOYSA-N
MW931.08 g/mol
LogP7.11
Rot. Bonds12

About 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 20811295) has the molecular formula C48H51N11O3Ru and a molecular weight of 931.08 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID20811295
Molecular FormulaC48H51N11O3Ru
Molecular Weight931.08 g/mol
Exact Mass931.32
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C28H35N7O3.2C10H8N2.Ru/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33);2*1-8H;
InChIKeyYWKNIINXXQDWIN-UHFFFAOYSA-N
XLogP7.11
TPSA179.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.08
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium with MolForge

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Related Compounds

N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]purine-2,6-dione
CID 141750312
Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156153164
4-(2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156162727
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156162865
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163455
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(2-methyl-1H)-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163473
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156163875
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
CID 46889381
CID 46889381

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium (CID 20811295) is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium is Cc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is YWKNIINXXQDWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3.2C10H8N2.Ru/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33);2*1-8H;.
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium?
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 931.08 g/mol, XLogP of 7.11, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 20811295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).