1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine

C39H45N7O2 — CID 69404046

About 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine

1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine (PubChem CID 69404046) has the molecular formula C39H45N7O2 and a molecular weight of 643.84 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine.

Molecular Properties

• Compound Name: 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
• PubChem CID: 69404046
• Molecular Formula: C39H45N7O2
• Molecular Weight: 643.84 g/mol
• Exact Mass: 643.36
• IUPAC Name: 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
• SMILES: CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O
• InChI: InChI=1S/C24H27N.C15H18N6O2/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h2-16,20,24-25H,17-19H2,1H3;3-5,8,10,17H,6-7,9H2,1-2H3
• InChIKey: NJQBZEMHEASCMQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.84
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine?

The IUPAC name of 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine (CID 69404046) is 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine.

What is the SMILES notation for 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine?

The canonical SMILES for 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine is CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O.

What is the InChIKey of 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine?

The InChIKey is NJQBZEMHEASCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N.C15H18N6O2/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h2-16,20,24-25H,17-19H2,1H3;3-5,8,10,17H,6-7,9H2,1-2H3.

What are the key properties of 1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine?

1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine has a molecular weight of 643.84 g/mol, XLogP of 5.05, 13 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-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine is sourced from PubChem (CID 69404046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).