5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene

C27H27Cl2N5O3S — CID 159490516

About 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene

5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene (PubChem CID 159490516) has the molecular formula C27H27Cl2N5O3S and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene
• PubChem CID: 159490516
• Molecular Formula: C27H27Cl2N5O3S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.12
• IUPAC Name: 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene
• SMILES: Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccccc1Cl.Cc1ccc(COO)cc1
• InChI: InChI=1S/C19H17Cl2N5OS.C8H10O2/c1-11-16(12-5-3-4-6-13(12)20)26(2)25-18(11)27-8-7-22-17-15-14(21)9-28-19(15)24-10-23-17;1-7-2-4-8(5-3-7)6-10-9/h3-6,9-10H,7-8H2,1-2H3,(H,22,23,24);2-5,9H,6H2,1H3
• InChIKey: LYDBMIPRBSZMKZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene?

The IUPAC name of 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene (CID 159490516) is 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene.

What is the SMILES notation for 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene?

The canonical SMILES for 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene is Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccccc1Cl.Cc1ccc(COO)cc1.

What is the InChIKey of 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene?

The InChIKey is LYDBMIPRBSZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS.C8H10O2/c1-11-16(12-5-3-4-6-13(12)20)26(2)25-18(11)27-8-7-22-17-15-14(21)9-28-19(15)24-10-23-17;1-7-2-4-8(5-3-7)6-10-9/h3-6,9-10H,7-8H2,1-2H3,(H,22,23,24);2-5,9H,6H2,1H3.

What are the key properties of 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene?

5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene has a molecular weight of 572.52 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[5-(2-chlorophenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine;1-(hydroperoxymethyl)-4-methylbenzene is sourced from PubChem (CID 159490516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).