N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide

C25H36N8O2S — CID 158698095

About N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 158698095) has the molecular formula C25H36N8O2S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 158698095
• Molecular Formula: C25H36N8O2S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.27
• IUPAC Name: N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCN(C(C)(C)CO)CC3)n2)cc1
• InChI: InChI=1S/C25H36N8O2S/c1-5-23(35)28-18-6-8-19(9-7-18)36-24-30-21(29-20(27)14-17(2)26)15-22(31-24)32-10-12-33(13-11-32)25(3,4)16-34/h6-9,14-15,34H,5,10-13,16,26H2,1-4H3,(H,28,35)(H2,27,29,30,31)
• InChIKey: VCFIQBIRIIEMDM-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 145.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 158698095) is N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(N=C(N)C=C(C)N)cc(N3CCN(C(C)(C)CO)CC3)n2)cc1.

What is the InChIKey of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is VCFIQBIRIIEMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O2S/c1-5-23(35)28-18-6-8-19(9-7-18)36-24-30-21(29-20(27)14-17(2)26)15-22(31-24)32-10-12-33(13-11-32)25(3,4)16-34/h6-9,14-15,34H,5,10-13,16,26H2,1-4H3,(H,28,35)(H2,27,29,30,31).

What are the key properties of N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?

N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 512.68 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 158698095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).