5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile

C28H36N8 — CID 69463631

About 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile

5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile (PubChem CID 69463631) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile
• PubChem CID: 69463631
• Molecular Formula: C28H36N8
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.31
• IUPAC Name: 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile
• SMILES: CC(C)N1CCN(CC#Cc2ccc(NN(CC(C)(C)C)c3cc(C#N)nc4nccn34)cc2)CC1
• InChI: InChI=1S/C28H36N8/c1-22(2)34-17-15-33(16-18-34)13-6-7-23-8-10-24(11-9-23)32-36(21-28(3,4)5)26-19-25(20-29)31-27-30-12-14-35(26)27/h8-12,14,19,22,32H,13,15-18,21H2,1-5H3
• InChIKey: FUHDFXNVRMDBJS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 75.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile?

The IUPAC name of 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile (CID 69463631) is 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile.

What is the SMILES notation for 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile?

The canonical SMILES for 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile is CC(C)N1CCN(CC#Cc2ccc(NN(CC(C)(C)C)c3cc(C#N)nc4nccn34)cc2)CC1.

What is the InChIKey of 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile?

The InChIKey is FUHDFXNVRMDBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c1-22(2)34-17-15-33(16-18-34)13-6-7-23-8-10-24(11-9-23)32-36(21-28(3,4)5)26-19-25(20-29)31-27-30-12-14-35(26)27/h8-12,14,19,22,32H,13,15-18,21H2,1-5H3.

What are the key properties of 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile?

5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile has a molecular weight of 484.65 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,2-dimethylpropyl-[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]anilino]amino]imidazo[1,2-a]pyrimidine-7-carbonitrile is sourced from PubChem (CID 69463631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).