7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione

C22H24ClN5O3 — CID 130445861

About 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione

7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione (PubChem CID 130445861) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
• PubChem CID: 130445861
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
• SMILES: Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2CC2C=CC(Cl)=CN2)c1
• InChI: InChI=1S/C22H24ClN5O3/c1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h3,5-8,11-12,17,24,29H,4,9-10,13H2,1-2H3
• InChIKey: SPBAEIMGBSOLDB-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione (CID 130445861) is 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione.

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

The canonical SMILES for 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione is Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2CC2C=CC(Cl)=CN2)c1.

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

The InChIKey is SPBAEIMGBSOLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h3,5-8,11-12,17,24,29H,4,9-10,13H2,1-2H3.

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

7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione has a molecular weight of 441.92 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-1,2-dihydropyridin-2-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 130445861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).