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

C19H15ClFN5O2 — CID 148608207

IUPAC8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN5O2/c1-2-25-17-15(18(27)24-19(25)28)26(10-11-3-6-13(21)7-4-11)16(23-17)12-5-8-14(20)22-9-12/h3-9H,2,10H2,1H3,(H,24,27,28)
InChIKeyNDVRYEVPDKQCLH-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.81
Rot. Bonds4

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

8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione (PubChem CID 148608207) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
PubChem CID148608207
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(F)cc1
InChIInChI=1S/C19H15ClFN5O2/c1-2-25-17-15(18(27)24-19(25)28)26(10-11-3-6-13(21)7-4-11)16(23-17)12-5-8-14(20)22-9-12/h3-9H,2,10H2,1H3,(H,24,27,28)
InChIKeyNDVRYEVPDKQCLH-UHFFFAOYSA-N
XLogP2.81
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.81
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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Related Compounds

8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
CID 147851458
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
CID 147125697
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
3-ethyl-7-methyl-8-thieno[3,2-b]pyridin-6-ylpurine-2,6-dione
CID 71910015
8-butyl-3-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54172816
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
8-(4-ethylphenyl)-7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione
CID 17407526

Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione (CID 148608207) is 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(F)cc1.
What is the InChIKey of 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione?
The InChIKey is NDVRYEVPDKQCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-2-25-17-15(18(27)24-19(25)28)26(10-11-3-6-13(21)7-4-11)16(23-17)12-5-8-14(20)22-9-12/h3-9H,2,10H2,1H3,(H,24,27,28).
What are the key properties of 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione?
8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione has a molecular weight of 399.81 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 148608207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).