7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

C21H28N6O4 — CID 1034600

IUPAC7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccccc1N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H28N6O4/c1-23-19-18(20(29)24(2)21(23)30)27(14-22-19)13-15(28)12-25-8-10-26(11-9-25)16-6-4-5-7-17(16)31-3/h4-7,14-15,28H,8-13H2,1-3H3/t15-/m0/s1
InChIKeyYEHDTTUOCGKLBC-HNNXBMFYSA-N
MW428.49 g/mol
LogP-0.37
Rot. Bonds6

About 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1034600) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1034600
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccccc1N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C21H28N6O4/c1-23-19-18(20(29)24(2)21(23)30)27(14-22-19)13-15(28)12-25-8-10-26(11-9-25)16-6-4-5-7-17(16)31-3/h4-7,14-15,28H,8-13H2,1-3H3/t15-/m0/s1
InChIKeyYEHDTTUOCGKLBC-HNNXBMFYSA-N
XLogP-0.37
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
6-benzyl-3-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 18474828
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3070237
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (CID 1034600) is 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is COc1ccccc1N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YEHDTTUOCGKLBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-23-19-18(20(29)24(2)21(23)30)27(14-22-19)13-15(28)12-25-8-10-26(11-9-25)16-6-4-5-7-17(16)31-3/h4-7,14-15,28H,8-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1034600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).