1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea

C27H23ClN6S — CID 21148495

About 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea

1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea (PubChem CID 21148495) has the molecular formula C27H23ClN6S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
• PubChem CID: 21148495
• Molecular Formula: C27H23ClN6S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.14
• IUPAC Name: 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
• SMILES: Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(Cc4ccccc4)C(N)=S)ncnc32)cc1
• InChI: InChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)33-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)33)32-34(27(29)35)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,35)(H,30,31,32)
• InChIKey: FHUBPUBEHVAXCF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?

The IUPAC name of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea (CID 21148495) is 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea.

What is the SMILES notation for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?

The canonical SMILES for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(Cc4ccccc4)C(N)=S)ncnc32)cc1.

What is the InChIKey of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?

The InChIKey is FHUBPUBEHVAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)33-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)33)32-34(27(29)35)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,35)(H,30,31,32).

What are the key properties of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?

1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea has a molecular weight of 499.04 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 21148495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).