8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione

C18H18ClN7O2 — CID 3000026

IUPAC8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCc1cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN7O2/c1-10-9-13(26(22-10)12-7-5-11(19)6-8-12)20-17-21-15-14(23(17)2)16(27)25(4)18(28)24(15)3/h5-9H,1-4H3,(H,20,21)
InChIKeySDFGHMCHRXLLGS-UHFFFAOYSA-N
MW399.84 g/mol
LogP1.86
Rot. Bonds3

About 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione

8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3000026) has the molecular formula C18H18ClN7O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID3000026
Molecular FormulaC18H18ClN7O2
Molecular Weight399.84 g/mol
Exact Mass399.12
IUPAC Name8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCc1cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN7O2/c1-10-9-13(26(22-10)12-7-5-11(19)6-8-12)20-17-21-15-14(23(17)2)16(27)25(4)18(28)24(15)3/h5-9H,1-4H3,(H,20,21)
InChIKeySDFGHMCHRXLLGS-UHFFFAOYSA-N
XLogP1.86
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione (CID 3000026) is 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione is Cc1cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SDFGHMCHRXLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2/c1-10-9-13(26(22-10)12-7-5-11(19)6-8-12)20-17-21-15-14(23(17)2)16(27)25(4)18(28)24(15)3/h5-9H,1-4H3,(H,20,21).
What are the key properties of 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione?
8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 399.84 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3000026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).