1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione

C27H22ClN7O2 — CID 129249229

About 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione (PubChem CID 129249229) has the molecular formula C27H22ClN7O2 and a molecular weight of 511.97 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
• PubChem CID: 129249229
• Molecular Formula: C27H22ClN7O2
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
• SMILES: Cn1c(Nc2cccc(-c3ccccc3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C27H22ClN7O2/c1-33-23-24(32-26(33)31-22-13-7-11-20(30-22)16-8-4-3-5-9-16)34(2)27(37)35(25(23)36)15-17-14-18-19(28)10-6-12-21(18)29-17/h3-14,29H,15H2,1-2H3,(H,30,31,32)
• InChIKey: LJSUEXGDCGOHMJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione?

The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione (CID 129249229) is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione.

What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione?

The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione is Cn1c(Nc2cccc(-c3ccccc3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione?

The InChIKey is LJSUEXGDCGOHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN7O2/c1-33-23-24(32-26(33)31-22-13-7-11-20(30-22)16-8-4-3-5-9-16)34(2)27(37)35(25(23)36)15-17-14-18-19(28)10-6-12-21(18)29-17/h3-14,29H,15H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione?

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione has a molecular weight of 511.97 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione is sourced from PubChem (CID 129249229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).