7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione

C22H19ClF3N5O4 — CID 90440911

About 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (PubChem CID 90440911) has the molecular formula C22H19ClF3N5O4 and a molecular weight of 509.87 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
• PubChem CID: 90440911
• Molecular Formula: C22H19ClF3N5O4
• Molecular Weight: 509.87 g/mol
• Exact Mass: 509.11
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C22H19ClF3N5O4/c1-29-19-17(20(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)18(28-19)15-5-2-3-6-16(15)35-22(24,25)26/h2-3,5-8,11,32H,4,9-10,12H2,1H3
• InChIKey: SIDRRAAFJBHLTP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.87
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione (CID 90440911) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccccc1OC(F)(F)F)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

The InChIKey is SIDRRAAFJBHLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4/c1-29-19-17(20(33)30(21(29)34)9-4-10-32)31(12-14-8-7-13(23)11-27-14)18(28-19)15-5-2-3-6-16(15)35-22(24,25)26/h2-3,5-8,11,32H,4,9-10,12H2,1H3.

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione has a molecular weight of 509.87 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione is sourced from PubChem (CID 90440911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).