[2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid

C28H42N7O7P — CID 174618625

About [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid

[2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid (PubChem CID 174618625) has the molecular formula C28H42N7O7P and a molecular weight of 619.66 g/mol. Its IUPAC name is [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid.

Molecular Properties

• Compound Name: [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid
• PubChem CID: 174618625
• Molecular Formula: C28H42N7O7P
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.29
• IUPAC Name: [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid
• SMILES: CCCCC(=O)O.CN1CCN(c2cc(C(=O)NC(CP(=O)(O)O)C(=O)N3CCNCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C23H32N7O5P.C5H10O2/c1-28-11-13-29(14-12-28)20-15-18(25-21(27-20)17-5-3-2-4-6-17)22(31)26-19(16-36(33,34)35)23(32)30-9-7-24-8-10-30;1-2-3-4-5(6)7/h2-6,15,19,24H,7-14,16H2,1H3,(H,26,31)(H2,33,34,35);2-4H2,1H3,(H,6,7)
• InChIKey: OJGROZFNHIEDSB-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 188.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid?

The IUPAC name of [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid (CID 174618625) is [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid.

What is the SMILES notation for [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid?

The canonical SMILES for [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid is CCCCC(=O)O.CN1CCN(c2cc(C(=O)NC(CP(=O)(O)O)C(=O)N3CCNCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid?

The InChIKey is OJGROZFNHIEDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N7O5P.C5H10O2/c1-28-11-13-29(14-12-28)20-15-18(25-21(27-20)17-5-3-2-4-6-17)22(31)26-19(16-36(33,34)35)23(32)30-9-7-24-8-10-30;1-2-3-4-5(6)7/h2-6,15,19,24H,7-14,16H2,1H3,(H,26,31)(H2,33,34,35);2-4H2,1H3,(H,6,7).

What are the key properties of [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid?

[2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid has a molecular weight of 619.66 g/mol, XLogP of 0.86, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxo-3-piperazin-1-ylpropyl]phosphonic acid;pentanoic acid is sourced from PubChem (CID 174618625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).