1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride

C35H45ClN6O3 — CID 174845450

IUPAC1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride
SMILESCC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.CNCC[C@@H](Oc1ccccc1C)c1ccccc1.[Cl-].[H+]
InChIInChI=1S/C18H23N5O2.C17H21NO.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h4-8,12-13,19H,9-11H2,1-3H3;3-11,17-18H,12-13H2,1-2H3;1H/t;17-;/m.1./s1
InChIKeyHEGAECIADLCGDX-VVARQKSHSA-N
MW633.24 g/mol
LogP1.50
Rot. Bonds12

About 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride

1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride (PubChem CID 174845450) has the molecular formula C35H45ClN6O3 and a molecular weight of 633.24 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride
PubChem CID174845450
Molecular FormulaC35H45ClN6O3
Molecular Weight633.24 g/mol
Exact Mass632.32
IUPAC Name1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride
SMILESCC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.CNCC[C@@H](Oc1ccccc1C)c1ccccc1.[Cl-].[H+]
InChIInChI=1S/C18H23N5O2.C17H21NO.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h4-8,12-13,19H,9-11H2,1-3H3;3-11,17-18H,12-13H2,1-2H3;1H/t;17-;/m.1./s1
InChIKeyHEGAECIADLCGDX-VVARQKSHSA-N
XLogP1.50
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.24
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride with MolForge

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Related Compounds

1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 110183027
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride?
The IUPAC name of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride (CID 174845450) is 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride?
The canonical SMILES for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride is CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.CNCC[C@@H](Oc1ccccc1C)c1ccccc1.[Cl-].[H+].
What is the InChIKey of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride?
The InChIKey is HEGAECIADLCGDX-VVARQKSHSA-N. The full InChI is InChI=1S/C18H23N5O2.C17H21NO.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h4-8,12-13,19H,9-11H2,1-3H3;3-11,17-18H,12-13H2,1-2H3;1H/t;17-;/m.1./s1.
What are the key properties of 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride?
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride has a molecular weight of 633.24 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride is sourced from PubChem (CID 174845450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).