[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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone

C72H102Cl4N12O7 — CID 171637935

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone

[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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 171637935) has the molecular formula C72H102Cl4N12O7 and a molecular weight of 1389.50 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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone.

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
• PubChem CID: 171637935
• Molecular Formula: C72H102Cl4N12O7
• Molecular Weight: 1389.50 g/mol
• Exact Mass: 1386.67
• 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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
• SMILES: CC(C)CN(CC(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)CC(C)C.CN(CCCNc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12)CCOCCOCCOCCOCCN(N)/C=C(\N)COc1ccc(CO)cc1
• InChI: InChI=1S/C50H67Cl2N9O6.C22H35Cl2N3O/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;1-17(2)14-26(15-18(3)4)16-22(28)27-11-9-25(10-12-27)8-7-19-5-6-20(23)13-21(19)24/h2-3,5-18,35,49,62H,4,19-34,36-38,53-54H2,1H3,(H,55,56,57);5-6,13,17-18H,7-12,14-16H2,1-4H3/b44-35-
• InChIKey: LPWHMZLNRIMXLW-JYFQMMNESA-N
• XLogP: 10.49
• TPSA: 195.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.50
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone (CID 171637935) 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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone.

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?

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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone is CC(C)CN(CC(=O)N1CCN(CCc2ccc(Cl)cc2Cl)CC1)CC(C)C.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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?

The InChIKey is LPWHMZLNRIMXLW-JYFQMMNESA-N. The full InChI is InChI=1S/C50H67Cl2N9O6.C22H35Cl2N3O/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;1-17(2)14-26(15-18(3)4)16-22(28)27-11-9-25(10-12-27)8-7-19-5-6-20(23)13-21(19)24/h2-3,5-18,35,49,62H,4,19-34,36-38,53-54H2,1H3,(H,55,56,57);5-6,13,17-18H,7-12,14-16H2,1-4H3/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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?

[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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 1389.50 g/mol, XLogP of 10.49, 39 rotatable bonds, 4 hydrogen bond donors, and 18 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;2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).