[[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid

C33H53N12O4P — CID 155298239

About [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid

[[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid (PubChem CID 155298239) has the molecular formula C33H53N12O4P and a molecular weight of 712.84 g/mol. Its IUPAC name is [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid.

Molecular Properties

• Compound Name: [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid
• PubChem CID: 155298239
• Molecular Formula: C33H53N12O4P
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.41
• IUPAC Name: [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid
• SMILES: O=C(CNCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)NCP(O)O
• InChI: InChI=1S/C33H53N12O4P/c46-30(38-24-50(48)49)21-35-22-31(47)44-18-12-26(13-19-44)39-32-28-10-4-5-11-29(28)40-33(41-32)37-20-27-23-45(43-42-27)17-7-15-34-14-6-16-36-25-8-2-1-3-9-25/h4-5,10-11,23,25-26,34-36,48-49H,1-3,6-9,12-22,24H2,(H,38,46)(H2,37,39,40,41)
• InChIKey: RGNFWYLFBRGGCU-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 206.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid?

The IUPAC name of [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid (CID 155298239) is [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid.

What is the SMILES notation for [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid?

The canonical SMILES for [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid is O=C(CNCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)NCP(O)O.

What is the InChIKey of [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid?

The InChIKey is RGNFWYLFBRGGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N12O4P/c46-30(38-24-50(48)49)21-35-22-31(47)44-18-12-26(13-19-44)39-32-28-10-4-5-11-29(28)40-33(41-32)37-20-27-23-45(43-42-27)17-7-15-34-14-6-16-36-25-8-2-1-3-9-25/h4-5,10-11,23,25-26,34-36,48-49H,1-3,6-9,12-22,24H2,(H,38,46)(H2,37,39,40,41).

What are the key properties of [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid?

[[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid has a molecular weight of 712.84 g/mol, XLogP of 1.49, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]amino]acetyl]amino]methylphosphonous acid is sourced from PubChem (CID 155298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).