7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride

C21H32Cl2N6O3 — CID 75608965

IUPAC7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride
SMILESCN1CCN(CC(O)CN2C(c3ccccc3)=NC3C2C(=O)N(C)C(=O)N3C)CC1.Cl.Cl
InChIInChI=1S/C21H30N6O3.2ClH/c1-23-9-11-26(12-10-23)13-16(28)14-27-17-19(24(2)21(30)25(3)20(17)29)22-18(27)15-7-5-4-6-8-15;;/h4-8,16-17,19,28H,9-14H2,1-3H3;2*1H
InChIKeyJEISOXPGVLBUFL-UHFFFAOYSA-N
MW487.43 g/mol
LogP0.42
Rot. Bonds5

About 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride

7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride (PubChem CID 75608965) has the molecular formula C21H32Cl2N6O3 and a molecular weight of 487.43 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride
PubChem CID75608965
Molecular FormulaC21H32Cl2N6O3
Molecular Weight487.43 g/mol
Exact Mass486.19
IUPAC Name7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride
SMILESCN1CCN(CC(O)CN2C(c3ccccc3)=NC3C2C(=O)N(C)C(=O)N3C)CC1.Cl.Cl
InChIInChI=1S/C21H30N6O3.2ClH/c1-23-9-11-26(12-10-23)13-16(28)14-27-17-19(24(2)21(30)25(3)20(17)29)22-18(27)15-7-5-4-6-8-15;;/h4-8,16-17,19,28H,9-14H2,1-3H3;2*1H
InChIKeyJEISOXPGVLBUFL-UHFFFAOYSA-N
XLogP0.42
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-hydroxy-3-piperidin-1-ylpropyl)-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;hydrochloride
CID 75608963
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
1,3-dimethyl-6-phenyl-4a,8,9,11a-tetrahydropurino[8,7-b][1,3,5]thiadiazepine-2,4-dione
CID 73200559
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 74609715
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride?
The IUPAC name of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride (CID 75608965) is 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride?
The canonical SMILES for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride is CN1CCN(CC(O)CN2C(c3ccccc3)=NC3C2C(=O)N(C)C(=O)N3C)CC1.Cl.Cl.
What is the InChIKey of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride?
The InChIKey is JEISOXPGVLBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3.2ClH/c1-23-9-11-26(12-10-23)13-16(28)14-27-17-19(24(2)21(30)25(3)20(17)29)22-18(27)15-7-5-4-6-8-15;;/h4-8,16-17,19,28H,9-14H2,1-3H3;2*1H.
What are the key properties of 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride?
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride has a molecular weight of 487.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-phenyl-4,5-dihydropurine-2,6-dione;dihydrochloride is sourced from PubChem (CID 75608965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).