8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C22H20ClN7O2 — CID 129249509

About 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249509) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 129249509
• Molecular Formula: C22H20ClN7O2
• Molecular Weight: 449.90 g/mol
• Exact Mass: 449.14
• IUPAC Name: 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
• SMILES: Cn1c(C(N)c2cccnc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C22H20ClN7O2/c1-28-18-20(27-19(28)17(24)12-5-4-8-25-10-12)29(2)22(32)30(21(18)31)11-13-9-14-15(23)6-3-7-16(14)26-13/h3-10,17,26H,11,24H2,1-2H3
• InChIKey: AIEBTBRUTPRJAY-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 116.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.90
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249509) is 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)c2cccnc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

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

The InChIKey is AIEBTBRUTPRJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-28-18-20(27-19(28)17(24)12-5-4-8-25-10-12)29(2)22(32)30(21(18)31)11-13-9-14-15(23)6-3-7-16(14)26-13/h3-10,17,26H,11,24H2,1-2H3.

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

8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 449.90 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[amino(pyridin-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).