7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H25ClFN5O6 — CID 130445492

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OCF)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C24H25ClFN5O6/c1-29-21-20(22(33)30(24(29)34)8-3-9-32)31(14-17-7-6-16(25)13-27-17)23(28-21)36-11-10-35-18-4-2-5-19(12-18)37-15-26/h2,4-7,12-13,32H,3,8-11,14-15H2,1H3
InChIKeyNLFHFYHQYGKVCY-UHFFFAOYSA-N
MW533.94 g/mol
LogP2.14
Rot. Bonds12

About 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 130445492) has the molecular formula C24H25ClFN5O6 and a molecular weight of 533.94 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID130445492
Molecular FormulaC24H25ClFN5O6
Molecular Weight533.94 g/mol
Exact Mass533.15
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OCF)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C24H25ClFN5O6/c1-29-21-20(22(33)30(24(29)34)8-3-9-32)31(14-17-7-6-16(25)13-27-17)23(28-21)36-11-10-35-18-4-2-5-19(12-18)37-15-26/h2,4-7,12-13,32H,3,8-11,14-15H2,1H3
InChIKeyNLFHFYHQYGKVCY-UHFFFAOYSA-N
XLogP2.14
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 130445492) is 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OCF)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is NLFHFYHQYGKVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O6/c1-29-21-20(22(33)30(24(29)34)8-3-9-32)31(14-17-7-6-16(25)13-27-17)23(28-21)36-11-10-35-18-4-2-5-19(12-18)37-15-26/h2,4-7,12-13,32H,3,8-11,14-15H2,1H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 533.94 g/mol, XLogP of 2.14, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-[2-[3-(fluoromethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).