8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

C30H35F2N5O5 — CID 142514850

IUPAC8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
SMILESCOc1nc(C)c(F)cc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C30H35F2N5O5/c1-18(2)37-27-25(29(38)35(30(37)39)13-7-15-42-24-8-5-6-14-41-24)36(17-20-9-11-21(31)12-10-20)26(34-27)22-16-23(32)19(3)33-28(22)40-4/h9-12,16,18,24H,5-8,13-15,17H2,1-4H3
InChIKeyWYIASTAVRYSCOJ-UHFFFAOYSA-N
MW583.64 g/mol
LogP4.58
Rot. Bonds10

About 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione

8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (PubChem CID 142514850) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
PubChem CID142514850
Molecular FormulaC30H35F2N5O5
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Name8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione
SMILESCOc1nc(C)c(F)cc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C30H35F2N5O5/c1-18(2)37-27-25(29(38)35(30(37)39)13-7-15-42-24-8-5-6-14-41-24)36(17-20-9-11-21(31)12-10-20)26(34-27)22-16-23(32)19(3)33-28(22)40-4/h9-12,16,18,24H,5-8,13-15,17H2,1-4H3
InChIKeyWYIASTAVRYSCOJ-UHFFFAOYSA-N
XLogP4.58
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione (CID 142514850) is 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is COc1nc(C)c(F)cc1-c1nc2c(c(=O)n(CCCOC3CCCCO3)c(=O)n2C(C)C)n1Cc1ccc(F)cc1.
What is the InChIKey of 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?
The InChIKey is WYIASTAVRYSCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-18(2)37-27-25(29(38)35(30(37)39)13-7-15-42-24-8-5-6-14-41-24)36(17-20-9-11-21(31)12-10-20)26(34-27)22-16-23(32)19(3)33-28(22)40-4/h9-12,16,18,24H,5-8,13-15,17H2,1-4H3.
What are the key properties of 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione?
8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione has a molecular weight of 583.64 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-2-methoxy-6-methyl-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-1-[3-(oxan-2-yloxy)propyl]-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 142514850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).