8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione

C20H17ClFN5O2 — CID 137419084

IUPAC8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O2/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21/h3-9,11H,10H2,1-2H3,(H,25,28,29)
InChIKeyYXSURNJMVFIYAH-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.37
Rot. Bonds4

About 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione

8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 137419084) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
PubChem CID137419084
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O2/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21/h3-9,11H,10H2,1-2H3,(H,25,28,29)
InChIKeyYXSURNJMVFIYAH-UHFFFAOYSA-N
XLogP3.37
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.37
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 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (CID 137419084) is 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The InChIKey is YXSURNJMVFIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21/h3-9,11H,10H2,1-2H3,(H,25,28,29).
What are the key properties of 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 413.84 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 137419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).