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

C21H19ClN6S — CID 21148494

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

1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea (PubChem CID 21148494) has the molecular formula C21H19ClN6S and a molecular weight of 422.95 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea
• PubChem CID: 21148494
• Molecular Formula: C21H19ClN6S
• Molecular Weight: 422.95 g/mol
• Exact Mass: 422.11
• IUPAC Name: 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea
• SMILES: Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(C)C(N)=S)ncnc32)cc1
• InChI: InChI=1S/C21H19ClN6S/c1-13-3-9-16(10-4-13)28-11-17(14-5-7-15(22)8-6-14)18-19(24-12-25-20(18)28)26-27(2)21(23)29/h3-12H,1-2H3,(H2,23,29)(H,24,25,26)
• InChIKey: RFYLDTBKCPHDPF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.95
LogP ≤ 5	4.55
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-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea (CID 21148494) is 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea.

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

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

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

The InChIKey is RFYLDTBKCPHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6S/c1-13-3-9-16(10-4-13)28-11-17(14-5-7-15(22)8-6-14)18-19(24-12-25-20(18)28)26-27(2)21(23)29/h3-12H,1-2H3,(H2,23,29)(H,24,25,26).

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

1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea has a molecular weight of 422.95 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylthiourea is sourced from PubChem (CID 21148494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).