7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione

C25H26ClN5O4 — CID 123944346

About 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione (PubChem CID 123944346) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
• PubChem CID: 123944346
• Molecular Formula: C25H26ClN5O4
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.17
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
• SMILES: COC1(CCn2c(=O)c3c(nc(Oc4ccc(C)nc4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1
• InChI: InChI=1S/C25H26ClN5O4/c1-16-4-9-19(14-27-16)35-23-28-21-20(31(23)15-17-5-7-18(26)8-6-17)22(32)30(24(33)29(21)2)13-12-25(34-3)10-11-25/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: SYDHJMZCKUFXCA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 93.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione (CID 123944346) is 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione is COC1(CCn2c(=O)c3c(nc(Oc4ccc(C)nc4)n3Cc3ccc(Cl)cc3)n(C)c2=O)CC1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione?

The InChIKey is SYDHJMZCKUFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-16-4-9-19(14-27-16)35-23-28-21-20(31(23)15-17-5-7-18(26)8-6-17)22(32)30(24(33)29(21)2)13-12-25(34-3)10-11-25/h4-9,14H,10-13,15H2,1-3H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione has a molecular weight of 495.97 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione is sourced from PubChem (CID 123944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).