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

C20H17ClN6O4S — CID 46805503

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

8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 46805503) has the molecular formula C20H17ClN6O4S and a molecular weight of 472.91 g/mol. Its IUPAC name is 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 46805503
• Molecular Formula: C20H17ClN6O4S
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.07
• IUPAC Name: 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2N=C(c3ccco3)CC2c2cccs2)n(C)c1=O
• InChI: InChI=1S/C20H17ClN6O4S/c1-24-17-16(18(29)25(2)20(24)30)26(19(21)22-17)10-15(28)27-12(14-6-4-8-32-14)9-11(23-27)13-5-3-7-31-13/h3-8,12H,9-10H2,1-2H3
• InChIKey: KEJGCNSRPLLNNC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 107.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 46805503) is 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2N=C(c3ccco3)CC2c2cccs2)n(C)c1=O.

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

The InChIKey is KEJGCNSRPLLNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O4S/c1-24-17-16(18(29)25(2)20(24)30)26(19(21)22-17)10-15(28)27-12(14-6-4-8-32-14)9-11(23-27)13-5-3-7-31-13/h3-8,12H,9-10H2,1-2H3.

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

8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 472.91 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[2-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 46805503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).