1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one

C38H59N11O2 — CID 155298222

About 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one

1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one (PubChem CID 155298222) has the molecular formula C38H59N11O2 and a molecular weight of 701.97 g/mol. Its IUPAC name is 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
• PubChem CID: 155298222
• Molecular Formula: C38H59N11O2
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.49
• IUPAC Name: 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCC[C@@H]1C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1
• InChI: InChI=1S/C38H59N11O2/c1-2-3-17-35(50)49-24-9-16-34(49)37(51)47-25-18-30(19-26-47)42-36-32-14-7-8-15-33(32)43-38(44-36)41-27-31-28-48(46-45-31)23-11-21-39-20-10-22-40-29-12-5-4-6-13-29/h7-8,14-15,28-30,34,39-40H,2-6,9-13,16-27H2,1H3,(H2,41,42,43,44)/t34-/m1/s1
• InChIKey: AKZUNGOVIPZGBX-UUWRZZSWSA-N
• XLogP: 4.71
• TPSA: 145.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?

The IUPAC name of 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one (CID 155298222) is 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?

The canonical SMILES for 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one is CCCCC(=O)N1CCC[C@@H]1C(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.

What is the InChIKey of 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?

The InChIKey is AKZUNGOVIPZGBX-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H59N11O2/c1-2-3-17-35(50)49-24-9-16-34(49)37(51)47-25-18-30(19-26-47)42-36-32-14-7-8-15-33(32)43-38(44-36)41-27-31-28-48(46-45-31)23-11-21-39-20-10-22-40-29-12-5-4-6-13-29/h7-8,14-15,28-30,34,39-40H,2-6,9-13,16-27H2,1H3,(H2,41,42,43,44)/t34-/m1/s1.

What are the key properties of 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one?

1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 701.97 g/mol, XLogP of 4.71, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidine-1-carbonyl]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 155298222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).