[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid

C35H45N6O8P — CID 87474117

About [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid (PubChem CID 87474117) has the molecular formula C35H45N6O8P and a molecular weight of 708.75 g/mol. Its IUPAC name is [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid.

Molecular Properties

• Compound Name: [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid
• PubChem CID: 87474117
• Molecular Formula: C35H45N6O8P
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.30
• IUPAC Name: [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)OCc2ccccc2)NC(=O)c2cc(N3CCC(OC)C3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C35H45N6O8P/c1-3-4-21-48-35(44)40-19-17-39(18-20-40)34(43)30(25-50(45,46)49-24-26-11-7-5-8-12-26)37-33(42)29-22-31(41-16-15-28(23-41)47-2)38-32(36-29)27-13-9-6-10-14-27/h5-14,22,28,30H,3-4,15-21,23-25H2,1-2H3,(H,37,42)(H,45,46)
• InChIKey: LXWXUIQGLDWXHT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 163.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid?

The IUPAC name of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid (CID 87474117) is [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid.

What is the SMILES notation for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid?

The canonical SMILES for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid is CCCCOC(=O)N1CCN(C(=O)C(CP(=O)(O)OCc2ccccc2)NC(=O)c2cc(N3CCC(OC)C3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid?

The InChIKey is LXWXUIQGLDWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N6O8P/c1-3-4-21-48-35(44)40-19-17-39(18-20-40)34(43)30(25-50(45,46)49-24-26-11-7-5-8-12-26)37-33(42)29-22-31(41-16-15-28(23-41)47-2)38-32(36-29)27-13-9-6-10-14-27/h5-14,22,28,30H,3-4,15-21,23-25H2,1-2H3,(H,37,42)(H,45,46).

What are the key properties of [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid?

[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid has a molecular weight of 708.75 g/mol, XLogP of 3.95, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid is sourced from PubChem (CID 87474117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).