7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C43H42BrCl2N9O4 — CID 158263995

IUPAC7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1ccccc1.Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C(C)C)n2Cc2ccccc2)c(Cl)n1.Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3C(C)C)C2)c(Cl)n1
InChIInChI=1S/C21H20ClN5O2.C15H15ClN4O2.C7H7Br/c1-12(2)27-19-16(20(28)25-21(27)29)26(11-14-7-5-4-6-8-14)18(24-19)15-10-9-13(3)23-17(15)22;1-7(2)20-13-10(14(21)19-15(20)22)6-11(18-13)9-5-4-8(3)17-12(9)16;8-6-7-4-2-1-3-5-7/h4-10,12H,11H2,1-3H3,(H,25,28,29);4-5,7H,6H2,1-3H3,(H,19,21,22);1-5H,6H2
InChIKeyGIFFNZJFCXWMAZ-UHFFFAOYSA-N
MW899.68 g/mol
LogP8.27
Rot. Bonds7

About 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158263995) has the molecular formula C43H42BrCl2N9O4 and a molecular weight of 899.68 g/mol. Its IUPAC name is 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158263995
Molecular FormulaC43H42BrCl2N9O4
Molecular Weight899.68 g/mol
Exact Mass897.19
IUPAC Name7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1ccccc1.Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C(C)C)n2Cc2ccccc2)c(Cl)n1.Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3C(C)C)C2)c(Cl)n1
InChIInChI=1S/C21H20ClN5O2.C15H15ClN4O2.C7H7Br/c1-12(2)27-19-16(20(28)25-21(27)29)26(11-14-7-5-4-6-8-14)18(24-19)15-10-9-13(3)23-17(15)22;1-7(2)20-13-10(14(21)19-15(20)22)6-11(18-13)9-5-4-8(3)17-12(9)16;8-6-7-4-2-1-3-5-7/h4-10,12H,11H2,1-3H3,(H,25,28,29);4-5,7H,6H2,1-3H3,(H,19,21,22);1-5H,6H2
InChIKeyGIFFNZJFCXWMAZ-UHFFFAOYSA-N
XLogP8.27
TPSA165.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.68
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

8-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3243067
8-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-3-methyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 5310123
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
CID 10437379
7-Benzyl-8-[6-chloro-2-(trifluoromethyl)pyridin-3-yl]-3-ethylpurine-2,6-dione
CID 152968742
8-(6-Chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
CID 153027416
8-(6-Chloro-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
CID 153506328
(2S)-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[(5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]butanediamide
CID 11411817
3-chloro-N-methyl-N-[3-[4-(quinolin-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl]benzamide
CID 11956728
2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
CID 22508632
2-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
CID 59990739
8-(3-Aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
CID 66753412
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione
CID 66753533

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158263995) is 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCc1ccccc1.Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C(C)C)n2Cc2ccccc2)c(Cl)n1.Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3C(C)C)C2)c(Cl)n1.
What is the InChIKey of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GIFFNZJFCXWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2.C15H15ClN4O2.C7H7Br/c1-12(2)27-19-16(20(28)25-21(27)29)26(11-14-7-5-4-6-8-14)18(24-19)15-10-9-13(3)23-17(15)22;1-7(2)20-13-10(14(21)19-15(20)22)6-11(18-13)9-5-4-8(3)17-12(9)16;8-6-7-4-2-1-3-5-7/h4-10,12H,11H2,1-3H3,(H,25,28,29);4-5,7H,6H2,1-3H3,(H,19,21,22);1-5H,6H2.
What are the key properties of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 899.68 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158263995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).