1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C43H47F3N12O4 — CID 159844830

IUPAC1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(-c3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C24H26N6O2.C19H21F3N6O2/c1-27-21-20(22(31)28(2)24(27)32)30(23(26-21)29-14-12-25-13-15-29)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)19(20,21)22/h3-11,25H,12-16H2,1-2H3;3-6,23H,7-11H2,1-2H3
InChIKeyNPDWBPOLIKPDST-UHFFFAOYSA-N
MW852.92 g/mol
LogP2.47
Rot. Bonds7

About 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 159844830) has the molecular formula C43H47F3N12O4 and a molecular weight of 852.92 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID159844830
Molecular FormulaC43H47F3N12O4
Molecular Weight852.92 g/mol
Exact Mass852.38
IUPAC Name1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(-c3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C24H26N6O2.C19H21F3N6O2/c1-27-21-20(22(31)28(2)24(27)32)30(23(26-21)29-14-12-25-13-15-29)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)19(20,21)22/h3-11,25H,12-16H2,1-2H3;3-6,23H,7-11H2,1-2H3
InChIKeyNPDWBPOLIKPDST-UHFFFAOYSA-N
XLogP2.47
TPSA154.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
1,3-DI-ME-7-(1-Naphthylmethyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 651097
7-Benzyl-3-methyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 679638
3-ME-8-(4-ME-1-Piperazinyl)-7-(1-naphthylmethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 654166
8-(4-Ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1396643
3-Methyl-7-naphthalen-1-ylmethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 652803
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenethyl-1H-purine-2,6(3H,7H)-dione
CID 24750165
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57394312
1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one
CID 57394313
(7R)-1-[(2,3-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57399525
(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-(4-phenylphenyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57401283

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 159844830) is 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(-c3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is NPDWBPOLIKPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C19H21F3N6O2/c1-27-21-20(22(31)28(2)24(27)32)30(23(26-21)29-14-12-25-13-15-29)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18;1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)19(20,21)22/h3-11,25H,12-16H2,1-2H3;3-6,23H,7-11H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 852.92 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 159844830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).