9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine

C22H18F3N5O — CID 68678479

IUPAC9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine
SMILESCOc1ccc(-c2ncc3nc(-c4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)cn1
InChIInChI=1S/C22H18F3N5O/c1-31-18-7-6-12(10-26-18)20-27-11-17-21(29-20)30(14-4-2-3-5-14)22(28-17)19-15(24)8-13(23)9-16(19)25/h6-11,14H,2-5H2,1H3
InChIKeyYUJXKFGCBREUMP-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.10
Rot. Bonds4

About 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine

9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine (PubChem CID 68678479) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine.

Molecular Properties

Compound Name9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine
PubChem CID68678479
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine
SMILESCOc1ccc(-c2ncc3nc(-c4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)cn1
InChIInChI=1S/C22H18F3N5O/c1-31-18-7-6-12(10-26-18)20-27-11-17-21(29-20)30(14-4-2-3-5-14)22(28-17)19-15(24)8-13(23)9-16(19)25/h6-11,14H,2-5H2,1H3
InChIKeyYUJXKFGCBREUMP-UHFFFAOYSA-N
XLogP5.10
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine?
The IUPAC name of 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine (CID 68678479) is 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine.
What is the SMILES notation for 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine?
The canonical SMILES for 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine is COc1ccc(-c2ncc3nc(-c4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)cn1.
What is the InChIKey of 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine?
The InChIKey is YUJXKFGCBREUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-31-18-7-6-12(10-26-18)20-27-11-17-21(29-20)30(14-4-2-3-5-14)22(28-17)19-15(24)8-13(23)9-16(19)25/h6-11,14H,2-5H2,1H3.
What are the key properties of 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine?
9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine has a molecular weight of 425.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(6-methoxy-3-pyridinyl)-8-(2,4,6-trifluorophenyl)purine is sourced from PubChem (CID 68678479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).