2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate

C53H60N24O8 — CID 139180800

IUPAC2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCC(=O)OCCNc1nc(N)nc(Nc2ccc(C(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)cc2)n1
InChIInChI=1S/C53H60N24O8/c1-29(78)82-25-21-58-45-66-41(54)70-49(74-45)62-37-13-5-33(6-14-37)53(34-7-15-38(16-8-34)63-50-71-42(55)67-46(75-50)59-22-26-83-30(2)79,35-9-17-39(18-10-35)64-51-72-43(56)68-47(76-51)60-23-27-84-31(3)80)36-11-19-40(20-12-36)65-52-73-44(57)69-48(77-52)61-24-28-85-32(4)81/h5-20H,21-28H2,1-4H3,(H4,54,58,62,66,70,74)(H4,55,59,63,67,71,75)(H4,56,60,64,68,72,76)(H4,57,61,65,69,73,77)
InChIKeyCAHKUCLTUYTXJM-UHFFFAOYSA-N
MW1161.22 g/mol
LogP4.01
Rot. Bonds28

About 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate

2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate (PubChem CID 139180800) has the molecular formula C53H60N24O8 and a molecular weight of 1161.22 g/mol. Its IUPAC name is 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate
PubChem CID139180800
Molecular FormulaC53H60N24O8
Molecular Weight1161.22 g/mol
Exact Mass1160.50
IUPAC Name2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCC(=O)OCCNc1nc(N)nc(Nc2ccc(C(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)cc2)n1
InChIInChI=1S/C53H60N24O8/c1-29(78)82-25-21-58-45-66-41(54)70-49(74-45)62-37-13-5-33(6-14-37)53(34-7-15-38(16-8-34)63-50-71-42(55)67-46(75-50)59-22-26-83-30(2)79,35-9-17-39(18-10-35)64-51-72-43(56)68-47(76-51)60-23-27-84-31(3)80)36-11-19-40(20-12-36)65-52-73-44(57)69-48(77-52)61-24-28-85-32(4)81/h5-20H,21-28H2,1-4H3,(H4,54,58,62,66,70,74)(H4,55,59,63,67,71,75)(H4,56,60,64,68,72,76)(H4,57,61,65,69,73,77)
InChIKeyCAHKUCLTUYTXJM-UHFFFAOYSA-N
XLogP4.01
TPSA460.20 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.22
LogP ≤ 54.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

4-N-butyl-2-N-(4-tert-butylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 101120334
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethyl 2-methylprop-2-enoate
CID 23463406
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
2-N-(4-anilinophenyl)-4-N-hexadecyl-1,3,5-triazine-2,4,6-triamine
CID 110189277
N-[4-[[4,6-bis(4-acetamidoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 11763127
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766729
disodium;2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethyl 2-[2-[2-[2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]ethoxysulfonyl]phenyl]ethenyl]benzenesulfonate;hydride
CID 175086108
6-ethoxy-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80758411
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 141026020
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
CID 143583888

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate?
The IUPAC name of 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate (CID 139180800) is 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate?
The canonical SMILES for 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate is CC(=O)OCCNc1nc(N)nc(Nc2ccc(C(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)(c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)c3ccc(Nc4nc(N)nc(NCCOC(C)=O)n4)cc3)cc2)n1.
What is the InChIKey of 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate?
The InChIKey is CAHKUCLTUYTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N24O8/c1-29(78)82-25-21-58-45-66-41(54)70-49(74-45)62-37-13-5-33(6-14-37)53(34-7-15-38(16-8-34)63-50-71-42(55)67-46(75-50)59-22-26-83-30(2)79,35-9-17-39(18-10-35)64-51-72-43(56)68-47(76-51)60-23-27-84-31(3)80)36-11-19-40(20-12-36)65-52-73-44(57)69-48(77-52)61-24-28-85-32(4)81/h5-20H,21-28H2,1-4H3,(H4,54,58,62,66,70,74)(H4,55,59,63,67,71,75)(H4,56,60,64,68,72,76)(H4,57,61,65,69,73,77).
What are the key properties of 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate?
2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate has a molecular weight of 1161.22 g/mol, XLogP of 4.01, 28 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[4-[tris[4-[[4-(2-acetyloxyethylamino)-6-amino-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-1,3,5-triazin-2-yl]amino]ethyl acetate is sourced from PubChem (CID 139180800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).