1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione

C57H88N12O5 — CID 171638362

IUPAC1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione
SMILESCCNCCNc1ccc(NCCNCCOCCOCCOCCN(N)/C=C(\N)CCCN(C)CCCNc2nc(CN(C)C3CCC(C(C)(C)C)CC3)nc3ccccc23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C57H88N12O5/c1-7-60-26-28-62-49-23-24-50(53-52(49)54(70)45-15-8-9-16-46(45)55(53)71)63-29-27-61-30-34-72-36-38-74-39-37-73-35-33-69(59)40-43(58)14-12-31-67(5)32-13-25-64-56-47-17-10-11-18-48(47)65-51(66-56)41-68(6)44-21-19-42(20-22-44)57(2,3)4/h8-11,15-18,23-24,40,42,44,60-63H,7,12-14,19-22,25-39,41,58-59H2,1-6H3,(H,64,65,66)/b43-40-
InChIKeyLHSUQWMVTCWVPY-SATDTQGDSA-N
MW1021.41 g/mol
LogP6.70
Rot. Bonds34

About 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione

1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 171638362) has the molecular formula C57H88N12O5 and a molecular weight of 1021.41 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione
PubChem CID171638362
Molecular FormulaC57H88N12O5
Molecular Weight1021.41 g/mol
Exact Mass1020.70
IUPAC Name1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione
SMILESCCNCCNc1ccc(NCCNCCOCCOCCOCCN(N)/C=C(\N)CCCN(C)CCCNc2nc(CN(C)C3CCC(C(C)(C)C)CC3)nc3ccccc23)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C57H88N12O5/c1-7-60-26-28-62-49-23-24-50(53-52(49)54(70)45-15-8-9-16-46(45)55(53)71)63-29-27-61-30-34-72-36-38-74-39-37-73-35-33-69(59)40-43(58)14-12-31-67(5)32-13-25-64-56-47-17-10-11-18-48(47)65-51(66-56)41-68(6)44-21-19-42(20-22-44)57(2,3)4/h8-11,15-18,23-24,40,42,44,60-63H,7,12-14,19-22,25-39,41,58-59H2,1-6H3,(H,64,65,66)/b43-40-
InChIKeyLHSUQWMVTCWVPY-SATDTQGDSA-N
XLogP6.70
TPSA209.52 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.41
LogP ≤ 56.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-[3-[2-[2-[2-[2-[5-[3-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]propyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethylamino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 171639219
N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine
CID 171638607
N-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 171638835
[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
[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone
CID 171638381
N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797369
N-[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]-N'-methyl-N'-[2-[2-[2-[2-[2-[4-(2-piperidin-1-ylethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propane-1,3-diamine;7-(3,5-dimethoxyphenyl)-4-propanoyl-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxamide
CID 171638605
2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
CID 171638234
2-[2-[2-[2-[(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]-6-methylphenoxy]ethylsulfanyl]benzimidazol-1-yl]acetic acid
CID 171637911
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
[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
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione (CID 171638362) is 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione is CCNCCNc1ccc(NCCNCCOCCOCCOCCN(N)/C=C(\N)CCCN(C)CCCNc2nc(CN(C)C3CCC(C(C)(C)C)CC3)nc3ccccc23)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is LHSUQWMVTCWVPY-SATDTQGDSA-N. The full InChI is InChI=1S/C57H88N12O5/c1-7-60-26-28-62-49-23-24-50(53-52(49)54(70)45-15-8-9-16-46(45)55(53)71)63-29-27-61-30-34-72-36-38-74-39-37-73-35-33-69(59)40-43(58)14-12-31-67(5)32-13-25-64-56-47-17-10-11-18-48(47)65-51(66-56)41-68(6)44-21-19-42(20-22-44)57(2,3)4/h8-11,15-18,23-24,40,42,44,60-63H,7,12-14,19-22,25-39,41,58-59H2,1-6H3,(H,64,65,66)/b43-40-.
What are the key properties of 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione?
1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 1021.41 g/mol, XLogP of 6.70, 34 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-5-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]pent-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]ethylamino]-4-[2-(ethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 171638362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).