8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione

C21H26ClN7O3 — CID 59395744

IUPAC8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(Cc3cc(C)on3)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H26ClN7O3/c1-3-4-5-8-28-18-17(24-20(22)25-18)19(30)29(21(28)31)9-6-7-15-11-23-27(12-15)13-16-10-14(2)32-26-16/h10-12H,3-9,13H2,1-2H3,(H,24,25)
InChIKeyCIEOMEPFOLMBBK-UHFFFAOYSA-N
MW459.94 g/mol
LogP2.90
Rot. Bonds10

About 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione

8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione (PubChem CID 59395744) has the molecular formula C21H26ClN7O3 and a molecular weight of 459.94 g/mol. Its IUPAC name is 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
PubChem CID59395744
Molecular FormulaC21H26ClN7O3
Molecular Weight459.94 g/mol
Exact Mass459.18
IUPAC Name8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(Cc3cc(C)on3)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H26ClN7O3/c1-3-4-5-8-28-18-17(24-20(22)25-18)19(30)29(21(28)31)9-6-7-15-11-23-27(12-15)13-16-10-14(2)32-26-16/h10-12H,3-9,13H2,1-2H3,(H,24,25)
InChIKeyCIEOMEPFOLMBBK-UHFFFAOYSA-N
XLogP2.90
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione (CID 59395744) is 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2cnn(Cc3cc(C)on3)c2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
The InChIKey is CIEOMEPFOLMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O3/c1-3-4-5-8-28-18-17(24-20(22)25-18)19(30)29(21(28)31)9-6-7-15-11-23-27(12-15)13-16-10-14(2)32-26-16/h10-12H,3-9,13H2,1-2H3,(H,24,25).
What are the key properties of 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione?
8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione has a molecular weight of 459.94 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).