8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C23H21ClN6O5 — CID 40919717

About 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40919717) has the molecular formula C23H21ClN6O5 and a molecular weight of 496.91 g/mol. Its IUPAC name is 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 40919717
• Molecular Formula: C23H21ClN6O5
• Molecular Weight: 496.91 g/mol
• Exact Mass: 496.13
• IUPAC Name: 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C23H21ClN6O5/c1-27-20-19(21(32)28(2)23(27)33)29(22(24)25-20)12-18(31)30-16(17-5-4-10-35-17)11-15(26-30)13-6-8-14(34-3)9-7-13/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
• InChIKey: JMKYETIPESFFKR-INIZCTEOSA-N
• XLogP: 2.07
• TPSA: 116.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.91
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 40919717) is 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(C2=NN(C(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is JMKYETIPESFFKR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21ClN6O5/c1-27-20-19(21(32)28(2)23(27)33)29(22(24)25-20)12-18(31)30-16(17-5-4-10-35-17)11-15(26-30)13-6-8-14(34-3)9-7-13/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1.

What are the key properties of 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?

8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 496.91 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40919717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).