8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione

C22H20ClN5O2 — CID 147851458

IUPAC8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(C2CC2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-27-20-18(21(29)26-22(27)30)28(19(25-20)16-9-10-17(23)24-11-16)12-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-11,15H,2,7-8,12H2,1H3,(H,26,29,30)
InChIKeyHUXCXOIGPULJEY-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.55
Rot. Bonds5

About 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione

8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione (PubChem CID 147851458) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
PubChem CID147851458
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(C2CC2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-27-20-18(21(29)26-22(27)30)28(19(25-20)16-9-10-17(23)24-11-16)12-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-11,15H,2,7-8,12H2,1H3,(H,26,29,30)
InChIKeyHUXCXOIGPULJEY-UHFFFAOYSA-N
XLogP3.55
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.55
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-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione?
The IUPAC name of 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione (CID 147851458) is 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione?
The canonical SMILES for 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Cl)nc1)n2Cc1ccc(C2CC2)cc1.
What is the InChIKey of 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione?
The InChIKey is HUXCXOIGPULJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-27-20-18(21(29)26-22(27)30)28(19(25-20)16-9-10-17(23)24-11-16)12-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-11,15H,2,7-8,12H2,1H3,(H,26,29,30).
What are the key properties of 8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione?
8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione has a molecular weight of 421.89 g/mol, XLogP of 3.55, 5 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)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione is sourced from PubChem (CID 147851458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).