1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium

C42H40N10O2Ru — CID 20704994

IUPAC1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCCCn3cnc4c3c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H24N6O2.2C10H8N2.Ru/c1-15-7-9-23-17(12-15)18-13-16(8-10-24-18)6-4-5-11-28-14-25-20-19(28)21(29)27(3)22(30)26(20)2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-10,12-14H,4-6,11H2,1-3H3;2*1-8H;
InChIKeyUYXRQHWSPWVFSI-UHFFFAOYSA-N
MW817.92 g/mol
LogP6.51
Rot. Bonds8

About 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium

1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium (PubChem CID 20704994) has the molecular formula C42H40N10O2Ru and a molecular weight of 817.92 g/mol. Its IUPAC name is 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium.

Molecular Properties

Compound Name1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium
PubChem CID20704994
Molecular FormulaC42H40N10O2Ru
Molecular Weight817.92 g/mol
Exact Mass818.24
IUPAC Name1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium
SMILESCc1ccnc(-c2cc(CCCCn3cnc4c3c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H24N6O2.2C10H8N2.Ru/c1-15-7-9-23-17(12-15)18-13-16(8-10-24-18)6-4-5-11-28-14-25-20-19(28)21(29)27(3)22(30)26(20)2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-10,12-14H,4-6,11H2,1-3H3;2*1-8H;
InChIKeyUYXRQHWSPWVFSI-UHFFFAOYSA-N
XLogP6.51
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.92
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium?
The IUPAC name of 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium (CID 20704994) is 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium.
What is the SMILES notation for 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium?
The canonical SMILES for 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium is Cc1ccnc(-c2cc(CCCCn3cnc4c3c(=O)n(C)c(=O)n4C)ccn2)c1.[Ru].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium?
The InChIKey is UYXRQHWSPWVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.2C10H8N2.Ru/c1-15-7-9-23-17(12-15)18-13-16(8-10-24-18)6-4-5-11-28-14-25-20-19(28)21(29)27(3)22(30)26(20)2;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h7-10,12-14H,4-6,11H2,1-3H3;2*1-8H;.
What are the key properties of 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium?
1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium has a molecular weight of 817.92 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]purine-2,6-dione;bis(2-pyridin-2-ylpyridine);ruthenium is sourced from PubChem (CID 20704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).