8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C29H33F3N6O2 — CID 155410017

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O2/c1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32/h5-12H,13-18H2,1-4H3,(H,34,39,40)
InChIKeyNXCVCZRJGCDHPD-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.11
Rot. Bonds5

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 155410017) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID155410017
Molecular FormulaC29H33F3N6O2
Molecular Weight554.62 g/mol
Exact Mass554.26
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O2/c1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32/h5-12H,13-18H2,1-4H3,(H,34,39,40)
InChIKeyNXCVCZRJGCDHPD-UHFFFAOYSA-N
XLogP4.11
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 155410017) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is NXCVCZRJGCDHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32/h5-12H,13-18H2,1-4H3,(H,34,39,40).
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 554.62 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 155410017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).