[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol

C50H67Cl2N9O6 — CID 171637937

About [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol

[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol (PubChem CID 171637937) has the molecular formula C50H67Cl2N9O6 and a molecular weight of 961.05 g/mol. Its IUPAC name is [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol
• PubChem CID: 171637937
• Molecular Formula: C50H67Cl2N9O6
• Molecular Weight: 961.05 g/mol
• Exact Mass: 959.46
• IUPAC Name: [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol
• SMILES: CN(CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12)CCOCCOCCOCCOCCN(N)/C=C(\N)COc1ccc(CO)cc1
• InChI: InChI=1S/C50H67Cl2N9O6/c1-58(25-27-63-29-31-65-33-34-66-32-30-64-28-26-61(54)35-44(53)38-67-45-17-7-39(37-62)8-18-45)20-4-19-55-50-46-5-2-3-6-47(46)56-48(57-50)36-59-21-23-60(24-22-59)49(40-9-13-42(51)14-10-40)41-11-15-43(52)16-12-41/h2-3,5-18,35,49,62H,4,19-34,36-38,53-54H2,1H3,(H,55,56,57)/b44-35-
• InChIKey: MRAKKGOVJIRJID-QJOMKUNGSA-N
• XLogP: 6.19
• TPSA: 169.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.05
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol?

The IUPAC name of [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol (CID 171637937) is [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol.

What is the SMILES notation for [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol?

The canonical SMILES for [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol is CN(CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12)CCOCCOCCOCCOCCN(N)/C=C(\N)COc1ccc(CO)cc1.

What is the InChIKey of [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol?

The InChIKey is MRAKKGOVJIRJID-QJOMKUNGSA-N. The full InChI is InChI=1S/C50H67Cl2N9O6/c1-58(25-27-63-29-31-65-33-34-66-32-30-64-28-26-61(54)35-44(53)38-67-45-17-7-39(37-62)8-18-45)20-4-19-55-50-46-5-2-3-6-47(46)56-48(57-50)36-59-21-23-60(24-22-59)49(40-9-13-42(51)14-10-40)41-11-15-43(52)16-12-41/h2-3,5-18,35,49,62H,4,19-34,36-38,53-54H2,1H3,(H,55,56,57)/b44-35-.

What are the key properties of [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol?

[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol has a molecular weight of 961.05 g/mol, XLogP of 6.19, 30 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol is sourced from PubChem (CID 171637937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).