4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

C25H30N8O2S — CID 142145435

About 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (PubChem CID 142145435) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
• PubChem CID: 142145435
• Molecular Formula: C25H30N8O2S
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
• SMILES: CCC(S)N(N)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(N)=O)CC4)cc3)n2)cc1
• InChI: InChI=1S/C25H30N8O2S/c1-2-22(36)33(27)20-9-5-17(6-10-20)21-11-12-28-25(30-21)29-19-7-3-18(4-8-19)23(34)31-13-15-32(16-14-31)24(26)35/h3-12,22,36H,2,13-16,27H2,1H3,(H2,26,35)(H,28,29,30)
• InChIKey: AOADBJLSYXLPTJ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 133.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?

The IUPAC name of 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (CID 142145435) is 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is CCC(S)N(N)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(N)=O)CC4)cc3)n2)cc1.

What is the InChIKey of 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?

The InChIKey is AOADBJLSYXLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-2-22(36)33(27)20-9-5-17(6-10-20)21-11-12-28-25(30-21)29-19-7-3-18(4-8-19)23(34)31-13-15-32(16-14-31)24(26)35/h3-12,22,36H,2,13-16,27H2,1H3,(H2,26,35)(H,28,29,30).

What are the key properties of 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?

4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 142145435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).