7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione

C22H21ClF3N5O3 — CID 129113372

About 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione (PubChem CID 129113372) has the molecular formula C22H21ClF3N5O3 and a molecular weight of 495.89 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione
• PubChem CID: 129113372
• Molecular Formula: C22H21ClF3N5O3
• Molecular Weight: 495.89 g/mol
• Exact Mass: 495.13
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione
• SMILES: Cn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cn1)C(c1ccc(C(F)(F)F)cc1)N2
• InChI: InChI=1S/C22H21ClF3N5O3/c1-29-19-17(20(33)30(21(29)34)9-2-10-32)31(12-16-8-7-15(23)11-27-16)18(28-19)13-3-5-14(6-4-13)22(24,25)26/h3-8,11,18,28,32H,2,9-10,12H2,1H3
• InChIKey: RLIFXSNNNDNAKE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.89
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione (CID 129113372) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cn1)C(c1ccc(C(F)(F)F)cc1)N2.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione?

The InChIKey is RLIFXSNNNDNAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O3/c1-29-19-17(20(33)30(21(29)34)9-2-10-32)31(12-16-8-7-15(23)11-27-16)18(28-19)13-3-5-14(6-4-13)22(24,25)26/h3-8,11,18,28,32H,2,9-10,12H2,1H3.

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 495.89 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[4-(trifluoromethyl)phenyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).