2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one

C18H20ClN5O2 — CID 52934382

IUPAC2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2cccnc2Cl)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C18H20ClN5O2/c1-2-10-24-17(25)13-16(22-15(21-13)11-6-3-4-7-11)23-18(24)26-12-8-5-9-20-14(12)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22)
InChIKeySODZKTNLMCRZJK-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.03
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one

2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one (PubChem CID 52934382) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one
PubChem CID52934382
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2cccnc2Cl)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C18H20ClN5O2/c1-2-10-24-17(25)13-16(22-15(21-13)11-6-3-4-7-11)23-18(24)26-12-8-5-9-20-14(12)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22)
InChIKeySODZKTNLMCRZJK-UHFFFAOYSA-N
XLogP4.03
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one (CID 52934382) is 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one is CCCn1c(Oc2cccnc2Cl)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one?
The InChIKey is SODZKTNLMCRZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-2-10-24-17(25)13-16(22-15(21-13)11-6-3-4-7-11)23-18(24)26-12-8-5-9-20-14(12)19/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22).
What are the key properties of 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one?
2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one has a molecular weight of 373.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)oxy]-8-cyclopentyl-1-propyl-7H-purin-6-one is sourced from PubChem (CID 52934382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).