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

C39H36BrCl2N11O4 — CID 158281440

IUPAC7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1ccccc1.CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2
InChIInChI=1S/C19H17ClN6O2.C13H12ClN5O2.C7H7Br/c1-11(2)26-17-14(18(27)24-19(26)28)25(10-12-6-4-3-5-7-12)16(23-17)13-15(20)22-9-8-21-13;1-6(2)19-11-7(12(20)18-13(19)21)5-8(17-11)9-10(14)16-4-3-15-9;8-6-7-4-2-1-3-5-7/h3-9,11H,10H2,1-2H3,(H,24,27,28);3-4,6H,5H2,1-2H3,(H,18,20,21);1-5H,6H2
InChIKeyGKGLKVNRWAAQCV-UHFFFAOYSA-N
MW873.60 g/mol
LogP6.45
Rot. Bonds7

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

7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158281440) has the molecular formula C39H36BrCl2N11O4 and a molecular weight of 873.60 g/mol. Its IUPAC name is 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158281440
Molecular FormulaC39H36BrCl2N11O4
Molecular Weight873.60 g/mol
Exact Mass871.15
IUPAC Name7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1ccccc1.CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2
InChIInChI=1S/C19H17ClN6O2.C13H12ClN5O2.C7H7Br/c1-11(2)26-17-14(18(27)24-19(26)28)25(10-12-6-4-3-5-7-12)16(23-17)13-15(20)22-9-8-21-13;1-6(2)19-11-7(12(20)18-13(19)21)5-8(17-11)9-10(14)16-4-3-15-9;8-6-7-4-2-1-3-5-7/h3-9,11H,10H2,1-2H3,(H,24,27,28);3-4,6H,5H2,1-2H3,(H,18,20,21);1-5H,6H2
InChIKeyGKGLKVNRWAAQCV-UHFFFAOYSA-N
XLogP6.45
TPSA191.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.60
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

8-(2-Chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
CID 137419084
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
N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 86764159
N-[5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 86764608
(2S)-N-[6-(5-chloro-6-methyl-3-pyridinyl)pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 118961034
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961406
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118961428
N-[6-(4-chlorophenyl)-2-pyridinyl]-2-[3-methyl-2-methylidene-6-oxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
CID 118970330
7-Benzyl-8-(3-chloropyrazin-2-yl)-3-ethylpurine-2,6-dione
CID 137418821
7-Benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione
CID 137418840
7-[(4-Chlorophenyl)methyl]-8-(3-chloropyrazin-2-yl)-3-methylpurine-2,6-dione
CID 137419023

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158281440) is 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCc1ccccc1.CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1nccnc1Cl)=N2.
What is the InChIKey of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GKGLKVNRWAAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2.C13H12ClN5O2.C7H7Br/c1-11(2)26-17-14(18(27)24-19(26)28)25(10-12-6-4-3-5-7-12)16(23-17)13-15(20)22-9-8-21-13;1-6(2)19-11-7(12(20)18-13(19)21)5-8(17-11)9-10(14)16-4-3-15-9;8-6-7-4-2-1-3-5-7/h3-9,11H,10H2,1-2H3,(H,24,27,28);3-4,6H,5H2,1-2H3,(H,18,20,21);1-5H,6H2.
What are the key properties of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 873.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(3-chloropyrazin-2-yl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158281440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).