7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione

C19H17ClN6O2 — CID 137418840

IUPAC7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1
InChIInChI=1S/C19H17ClN6O2/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/h3-9,11H,10H2,1-2H3,(H,24,27,28)
InChIKeyJQGVGWUFAJBGSN-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.63
Rot. Bonds4

About 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione

7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione (PubChem CID 137418840) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione
PubChem CID137418840
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1
InChIInChI=1S/C19H17ClN6O2/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/h3-9,11H,10H2,1-2H3,(H,24,27,28)
InChIKeyJQGVGWUFAJBGSN-UHFFFAOYSA-N
XLogP2.63
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
Etc-159
CID 86280523
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Stk237441
CID 2785128
Pimefyllin
CID 65597
8-(3-Pyridyl)theophylline
CID 100380
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione (CID 137418840) is 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1nccnc1Cl)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione?
The InChIKey is JQGVGWUFAJBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/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/h3-9,11H,10H2,1-2H3,(H,24,27,28).
What are the key properties of 7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione?
7-benzyl-8-(3-chloropyrazin-2-yl)-3-propan-2-ylpurine-2,6-dione has a molecular weight of 396.84 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 137418840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).