7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C22H27Cl2N5O2 — CID 41092602

About 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 41092602) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 41092602
• Molecular Formula: C22H27Cl2N5O2
• Molecular Weight: 464.40 g/mol
• Exact Mass: 463.15
• IUPAC Name: 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C1
• InChI: InChI=1S/C22H27Cl2N5O2/c1-13-8-14(2)10-28(9-13)12-18-25-20-19(21(30)27(4)22(31)26(20)3)29(18)11-15-16(23)6-5-7-17(15)24/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m0/s1
• InChIKey: VAWFVOGPXRFEDO-KBPBESRZSA-N
• XLogP: 3.27
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 41092602) is 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is C[C@H]1C[C@H](C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)C1.

What is the InChIKey of 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is VAWFVOGPXRFEDO-KBPBESRZSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-13-8-14(2)10-28(9-13)12-18-25-20-19(21(30)27(4)22(31)26(20)3)29(18)11-15-16(23)6-5-7-17(15)24/h5-7,13-14H,8-12H2,1-4H3/t13-,14-/m0/s1.

What are the key properties of 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?

7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 464.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 41092602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).