1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C19H21F3N6O3 — CID 10181614

IUPAC1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)(F)F)n(C)c1=O
InChIInChI=1S/C19H21F3N6O3/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-5-3-4-6-13(12)31-19(20,21)22/h3-6,23H,7-11H2,1-2H3
InChIKeyCAJKDPDHZJIDTN-UHFFFAOYSA-N
MW438.41 g/mol
LogP0.79
Rot. Bonds4

About 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 10181614) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID10181614
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)(F)F)n(C)c1=O
InChIInChI=1S/C19H21F3N6O3/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-5-3-4-6-13(12)31-19(20,21)22/h3-6,23H,7-11H2,1-2H3
InChIKeyCAJKDPDHZJIDTN-UHFFFAOYSA-N
XLogP0.79
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 10181614) is 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)(F)F)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is CAJKDPDHZJIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-5-3-4-6-13(12)31-19(20,21)22/h3-6,23H,7-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 438.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 10181614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).