2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C26H34F4N6O3 — CID 91164727

IUPAC2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCN(C)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C26H34F4N6O3/c1-15(2)18-11-19(22(38)12-21(18)37)23(31)36(24(32)25(39)33-14-26(28,29)30)17-5-4-16(20(27)10-17)13-35-8-6-34(3)7-9-35/h4-5,10-12,15,23,32,37-38H,6-9,13-14,31H2,1-3H3,(H,33,39)/b32-24+
InChIKeyARPNCLGOOMYORV-FEZSWGLMSA-N
MW554.59 g/mol
LogP3.23
Rot. Bonds7

About 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 91164727) has the molecular formula C26H34F4N6O3 and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID91164727
Molecular FormulaC26H34F4N6O3
Molecular Weight554.59 g/mol
Exact Mass554.26
IUPAC Name2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCN(C)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C26H34F4N6O3/c1-15(2)18-11-19(22(38)12-21(18)37)23(31)36(24(32)25(39)33-14-26(28,29)30)17-5-4-16(20(27)10-17)13-35-8-6-34(3)7-9-35/h4-5,10-12,15,23,32,37-38H,6-9,13-14,31H2,1-3H3,(H,33,39)/b32-24+
InChIKeyARPNCLGOOMYORV-FEZSWGLMSA-N
XLogP3.23
TPSA129.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
4-(5-fluoro-2,4-dihydroxyphenyl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 46215367
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide
CID 89098323
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]-2-oxoethanimidamide
CID 89098324
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098326
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339
N-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-3-fluorophenyl]-N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098340
2-[N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-4-(pyrrolidin-1-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098356
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
CID 89098374
(2Z)-2-[4-[[2-[ethyl(methyl)amino]ethyl-methylamino]methyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]anilino]-2-hydrazinylidene-N-(2,2,2-trifluoroethyl)acetamide
CID 89098408
N-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluorophenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-oxoethanimidamide
CID 89098425
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 89098440

Frequently Asked Questions

What is the IUPAC name of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 91164727) is 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(c1ccc(CN2CCN(C)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ARPNCLGOOMYORV-FEZSWGLMSA-N. The full InChI is InChI=1S/C26H34F4N6O3/c1-15(2)18-11-19(22(38)12-21(18)37)23(31)36(24(32)25(39)33-14-26(28,29)30)17-5-4-16(20(27)10-17)13-35-8-6-34(3)7-9-35/h4-5,10-12,15,23,32,37-38H,6-9,13-14,31H2,1-3H3,(H,33,39)/b32-24+.
What are the key properties of 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 554.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 91164727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).