7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione

C21H28ClN5O3 — CID 129112432

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione (PubChem CID 129112432) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
• PubChem CID: 129112432
• Molecular Formula: C21H28ClN5O3
• Molecular Weight: 433.94 g/mol
• Exact Mass: 433.19
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione
• SMILES: CC(C)NCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C21H28ClN5O3/c1-14(2)23-10-9-17-24-19-18(27(17)13-15-5-7-16(22)8-6-15)20(29)26(11-4-12-28)21(30)25(19)3/h5-8,14,23,28H,4,9-13H2,1-3H3
• InChIKey: QQJRSLYKJWZZBL-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.94
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione (CID 129112432) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione is CC(C)NCCc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.

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

The InChIKey is QQJRSLYKJWZZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-14(2)23-10-9-17-24-19-18(27(17)13-15-5-7-16(22)8-6-15)20(29)26(11-4-12-28)21(30)25(19)3/h5-8,14,23,28H,4,9-13H2,1-3H3.

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

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione has a molecular weight of 433.94 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(propan-2-ylamino)ethyl]purine-2,6-dione is sourced from PubChem (CID 129112432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).