3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione

C23H27ClN6O2 — CID 53235529

IUPAC3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19ClN2.C7H8N4O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3-9,11,15H,10,12H2,1-2H3;3H,1-2H3,(H,9,12,13)
InChIKeyXFZLPOBZOPNJKD-UHFFFAOYSA-N
MW454.96 g/mol
LogP2.78
Rot. Bonds5

About 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione

3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione (PubChem CID 53235529) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
PubChem CID53235529
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione
SMILESCN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19ClN2.C7H8N4O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3-9,11,15H,10,12H2,1-2H3;3H,1-2H3,(H,9,12,13)
InChIKeyXFZLPOBZOPNJKD-UHFFFAOYSA-N
XLogP2.78
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
10-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]phenothiazine;(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 67376130
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione
CID 54723144
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate
CID 73050807
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
CID 23718448
1-N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]hexane-1,5-diamine
CID 57132350
3-(chloromethyl)-7-methylpurine-2,6-dione
CID 150670928

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione (CID 53235529) is 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione is CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.Cn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione?
The InChIKey is XFZLPOBZOPNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2.C7H8N4O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3-9,11,15H,10,12H2,1-2H3;3H,1-2H3,(H,9,12,13).
What are the key properties of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione?
3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione has a molecular weight of 454.96 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 53235529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).