7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione

C24H28ClN5O4 — CID 130445709

About 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione

7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione (PubChem CID 130445709) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione
• PubChem CID: 130445709
• Molecular Formula: C24H28ClN5O4
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.18
• IUPAC Name: 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione
• SMILES: [H]/N=C(\CC1C=C1Cl)Cn1c(Oc2cccc(C(C)C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
• InChI: InChI=1S/C24H28ClN5O4/c1-14(2)15-6-4-7-18(11-15)34-23-27-21-20(30(23)13-17(26)10-16-12-19(16)25)22(32)29(8-5-9-31)24(33)28(21)3/h4,6-7,11-12,14,16,26,31H,5,8-10,13H2,1-3H3/b26-17+
• InChIKey: DUERQLZGRHNZEI-YZSQISJMSA-N
• XLogP: 3.36
• TPSA: 115.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione?

The IUPAC name of 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione (CID 130445709) is 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione.

What is the SMILES notation for 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione?

The canonical SMILES for 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione is [H]/N=C(\CC1C=C1Cl)Cn1c(Oc2cccc(C(C)C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.

What is the InChIKey of 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione?

The InChIKey is DUERQLZGRHNZEI-YZSQISJMSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c1-14(2)15-6-4-7-18(11-15)34-23-27-21-20(30(23)13-17(26)10-16-12-19(16)25)22(32)29(8-5-9-31)24(33)28(21)3/h4,6-7,11-12,14,16,26,31H,5,8-10,13H2,1-3H3/b26-17+.

What are the key properties of 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione?

7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione has a molecular weight of 485.97 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2-chlorocycloprop-2-en-1-yl)-2-iminopropyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)purine-2,6-dione is sourced from PubChem (CID 130445709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).