7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione

C21H24F3N5O3 — CID 129099968

IUPAC7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(C(C)(O)C(F)(F)F)cn2)c(=O)c2c1ncn2CC1CCCC1
InChIInChI=1S/C21H24F3N5O3/c1-20(32,21(22,23)24)14-7-8-15(25-9-14)11-29-18(30)16-17(27(2)19(29)31)26-12-28(16)10-13-5-3-4-6-13/h7-9,12-13,32H,3-6,10-11H2,1-2H3
InChIKeyLPIXRARSNGOHBS-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.30
Rot. Bonds5

About 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione

7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione (PubChem CID 129099968) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione
PubChem CID129099968
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(C(C)(O)C(F)(F)F)cn2)c(=O)c2c1ncn2CC1CCCC1
InChIInChI=1S/C21H24F3N5O3/c1-20(32,21(22,23)24)14-7-8-15(25-9-14)11-29-18(30)16-17(27(2)19(29)31)26-12-28(16)10-13-5-3-4-6-13/h7-9,12-13,32H,3-6,10-11H2,1-2H3
InChIKeyLPIXRARSNGOHBS-UHFFFAOYSA-N
XLogP2.30
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione?
The IUPAC name of 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione (CID 129099968) is 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione is Cn1c(=O)n(Cc2ccc(C(C)(O)C(F)(F)F)cn2)c(=O)c2c1ncn2CC1CCCC1.
What is the InChIKey of 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione?
The InChIKey is LPIXRARSNGOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-20(32,21(22,23)24)14-7-8-15(25-9-14)11-29-18(30)16-17(27(2)19(29)31)26-12-28(16)10-13-5-3-4-6-13/h7-9,12-13,32H,3-6,10-11H2,1-2H3.
What are the key properties of 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione?
7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione has a molecular weight of 451.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-3-methyl-1-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]purine-2,6-dione is sourced from PubChem (CID 129099968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).