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

C27H24ClN5O3 — CID 90440884

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

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione (PubChem CID 90440884) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
• PubChem CID: 90440884
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C27H24ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3
• InChIKey: WFHANRQBTBBBKW-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 94.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
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-(3-phenylphenyl)purine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione (CID 90440884) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione.

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

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1.

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

The InChIKey is WFHANRQBTBBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3.

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

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione has a molecular weight of 501.97 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 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-(3-phenylphenyl)purine-2,6-dione is sourced from PubChem (CID 90440884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).