2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine

C25H19F2N5O2 — CID 126622334

IUPAC2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine
SMILESCOc1ccc(Cn2cnc3c(Oc4ccccc4)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C25H19F2N5O2/c1-33-17-12-10-16(11-13-17)14-32-15-28-21-24(32)30-23(20-9-5-8-19(29-20)22(26)27)31-25(21)34-18-6-3-2-4-7-18/h2-13,15,22H,14H2,1H3
InChIKeyQBHOZOJODHCMCV-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.68
Rot. Bonds7

About 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine

2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine (PubChem CID 126622334) has the molecular formula C25H19F2N5O2 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine
PubChem CID126622334
Molecular FormulaC25H19F2N5O2
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine
SMILESCOc1ccc(Cn2cnc3c(Oc4ccccc4)nc(-c4cccc(C(F)F)n4)nc32)cc1
InChIInChI=1S/C25H19F2N5O2/c1-33-17-12-10-16(11-13-17)14-32-15-28-21-24(32)30-23(20-9-5-8-19(29-20)22(26)27)31-25(21)34-18-6-3-2-4-7-18/h2-13,15,22H,14H2,1H3
InChIKeyQBHOZOJODHCMCV-UHFFFAOYSA-N
XLogP5.68
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine?
The IUPAC name of 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine (CID 126622334) is 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine.
What is the SMILES notation for 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine?
The canonical SMILES for 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine is COc1ccc(Cn2cnc3c(Oc4ccccc4)nc(-c4cccc(C(F)F)n4)nc32)cc1.
What is the InChIKey of 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine?
The InChIKey is QBHOZOJODHCMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2/c1-33-17-12-10-16(11-13-17)14-32-15-28-21-24(32)30-23(20-9-5-8-19(29-20)22(26)27)31-25(21)34-18-6-3-2-4-7-18/h2-13,15,22H,14H2,1H3.
What are the key properties of 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine?
2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine has a molecular weight of 459.46 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-2-pyridinyl]-9-[(4-methoxyphenyl)methyl]-6-phenoxypurine is sourced from PubChem (CID 126622334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).