1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione

C20H28N6O2 — CID 76964579

IUPAC1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
SMILESC[C@H](Cc1ccccc1)N(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C20H28N6O2/c1-14(13-15-9-7-6-8-10-15)23(2)12-11-21-19-22-17-16(24(19)3)18(27)26(5)20(28)25(17)4/h6-10,14H,11-13H2,1-5H3,(H,21,22)/t14-/m1/s1
InChIKeyPDTADBTVZXKSJM-CQSZACIVSA-N
MW384.48 g/mol
LogP0.95
Rot. Bonds7

About 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione

1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione (PubChem CID 76964579) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
PubChem CID76964579
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione
SMILESC[C@H](Cc1ccccc1)N(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C20H28N6O2/c1-14(13-15-9-7-6-8-10-15)23(2)12-11-21-19-22-17-16(24(19)3)18(27)26(5)20(28)25(17)4/h6-10,14H,11-13H2,1-5H3,(H,21,22)/t14-/m1/s1
InChIKeyPDTADBTVZXKSJM-CQSZACIVSA-N
XLogP0.95
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione with MolForge

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Related Compounds

8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
8-[2-(diethylamino)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23959062
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
1,3-dimethyl-6,8-bis(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175625
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-amino-1,3-dimethyl-6-(2-phenylethylamino)purino[7,8-a][1,3,5]triazine-2,4-dione
CID 110175626
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione (CID 76964579) is 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione is C[C@H](Cc1ccccc1)N(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione?
The InChIKey is PDTADBTVZXKSJM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14(13-15-9-7-6-8-10-15)23(2)12-11-21-19-22-17-16(24(19)3)18(27)26(5)20(28)25(17)4/h6-10,14H,11-13H2,1-5H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione?
1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-[methyl-[(2R)-1-phenylpropan-2-yl]amino]ethylamino]purine-2,6-dione is sourced from PubChem (CID 76964579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).