7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione

C22H26F3N5O3S — CID 129099977

IUPAC7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2C2CCC2)n(C)c1=O
InChIInChI=1S/C22H26F3N5O3S/c1-11-15(27-19(34-11)21(2,33)22(23,24)25)9-30-18(31)16-17(28(3)20(30)32)26-10-29(16)8-13-7-14(13)12-5-4-6-12/h10,12-14,33H,4-9H2,1-3H3
InChIKeyVMPAGGZNNZNJAE-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.92
Rot. Bonds6

About 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione

7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione (PubChem CID 129099977) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
PubChem CID129099977
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione
SMILESCc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2C2CCC2)n(C)c1=O
InChIInChI=1S/C22H26F3N5O3S/c1-11-15(27-19(34-11)21(2,33)22(23,24)25)9-30-18(31)16-17(28(3)20(30)32)26-10-29(16)8-13-7-14(13)12-5-4-6-12/h10,12-14,33H,4-9H2,1-3H3
InChIKeyVMPAGGZNNZNJAE-UHFFFAOYSA-N
XLogP2.92
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione (CID 129099977) is 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione is Cc1sc(C(C)(O)C(F)(F)F)nc1Cn1c(=O)c2c(ncn2CC2CC2C2CCC2)n(C)c1=O.
What is the InChIKey of 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione?
The InChIKey is VMPAGGZNNZNJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-11-15(27-19(34-11)21(2,33)22(23,24)25)9-30-18(31)16-17(28(3)20(30)32)26-10-29(16)8-13-7-14(13)12-5-4-6-12/h10,12-14,33H,4-9H2,1-3H3.
What are the key properties of 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione?
7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione has a molecular weight of 497.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-cyclobutylcyclopropyl)methyl]-3-methyl-1-[[5-methyl-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 129099977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).