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

C21H19ClFN5O2 — CID 153027416

IUPAC8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCc1nc(Cl)ccc1-c1nc2c(c(=O)[nH]c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H19ClFN5O2/c1-11(2)28-19-17(20(29)26-21(28)30)27(10-13-4-6-14(23)7-5-13)18(25-19)15-8-9-16(22)24-12(15)3/h4-9,11H,10H2,1-3H3,(H,26,29,30)
InChIKeyVDDHHHCZRJGVCD-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.68
Rot. Bonds4

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

8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 153027416) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
PubChem CID153027416
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione
SMILESCc1nc(Cl)ccc1-c1nc2c(c(=O)[nH]c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H19ClFN5O2/c1-11(2)28-19-17(20(29)26-21(28)30)27(10-13-4-6-14(23)7-5-13)18(25-19)15-8-9-16(22)24-12(15)3/h4-9,11H,10H2,1-3H3,(H,26,29,30)
InChIKeyVDDHHHCZRJGVCD-UHFFFAOYSA-N
XLogP3.68
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.68
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-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione (CID 153027416) is 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is Cc1nc(Cl)ccc1-c1nc2c(c(=O)[nH]c(=O)n2C(C)C)n1Cc1ccc(F)cc1.
What is the InChIKey of 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
The InChIKey is VDDHHHCZRJGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-11(2)28-19-17(20(29)26-21(28)30)27(10-13-4-6-14(23)7-5-13)18(25-19)15-8-9-16(22)24-12(15)3/h4-9,11H,10H2,1-3H3,(H,26,29,30).
What are the key properties of 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione?
8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 427.87 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-2-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 153027416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).