[(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate

C34H57N10O5P — CID 134368883

About [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate

[(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate (PubChem CID 134368883) has the molecular formula C34H57N10O5P and a molecular weight of 716.87 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate
• PubChem CID: 134368883
• Molecular Formula: C34H57N10O5P
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.43
• IUPAC Name: [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate
• SMILES: COP(=O)(OC)O[C@H](C)[C@H](N)C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)[nH]3)nc3ccccc23)CC1
• InChI: InChI=1S/C34H57N10O5P/c1-25(49-50(46,47-2)48-3)31(35)33(45)43-21-15-27(16-22-43)39-32-29-13-7-8-14-30(29)40-34(41-32)38-23-28-24-44(42-28)20-10-18-36-17-9-19-37-26-11-5-4-6-12-26/h7-8,13-14,24-27,31,36-37,42H,4-6,9-12,15-23,35H2,1-3H3,(H2,38,39,40,41)/t25-,31+/m1/s1
• InChIKey: STCWRSKVSUBKON-NJHZRGNWSA-N
• XLogP: 4.20
• TPSA: 185.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate?

The IUPAC name of [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate (CID 134368883) is [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate.

What is the SMILES notation for [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate?

The canonical SMILES for [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate is COP(=O)(OC)O[C@H](C)[C@H](N)C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)[nH]3)nc3ccccc23)CC1.

What is the InChIKey of [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate?

The InChIKey is STCWRSKVSUBKON-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H57N10O5P/c1-25(49-50(46,47-2)48-3)31(35)33(45)43-21-15-27(16-22-43)39-32-29-13-7-8-14-30(29)40-34(41-32)38-23-28-24-44(42-28)20-10-18-36-17-9-19-37-26-11-5-4-6-12-26/h7-8,13-14,24-27,31,36-37,42H,4-6,9-12,15-23,35H2,1-3H3,(H2,38,39,40,41)/t25-,31+/m1/s1.

What are the key properties of [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate?

[(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate has a molecular weight of 716.87 g/mol, XLogP of 4.20, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-[4-[[2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutan-2-yl] dimethyl phosphate is sourced from PubChem (CID 134368883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).