2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide

C27H41FN6O3 — CID 91324265

IUPAC2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide
SMILESCCNC(=O)C(N)N(c1ccc(CN2CCN(CC)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H41FN6O3/c1-5-31-27(37)26(30)34(25(29)21-14-20(17(3)4)23(35)15-24(21)36)19-8-7-18(22(28)13-19)16-33-11-9-32(6-2)10-12-33/h7-8,13-15,17,25-26,35-36H,5-6,9-12,16,29-30H2,1-4H3,(H,31,37)
InChIKeyKDWPJQWRDCOYLF-UHFFFAOYSA-N
MW516.66 g/mol
LogP2.38
Rot. Bonds10

About 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide

2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide (PubChem CID 91324265) has the molecular formula C27H41FN6O3 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide.

Molecular Properties

Compound Name2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide
PubChem CID91324265
Molecular FormulaC27H41FN6O3
Molecular Weight516.66 g/mol
Exact Mass516.32
IUPAC Name2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide
SMILESCCNC(=O)C(N)N(c1ccc(CN2CCN(CC)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H41FN6O3/c1-5-31-27(37)26(30)34(25(29)21-14-20(17(3)4)23(35)15-24(21)36)19-8-7-18(22(28)13-19)16-33-11-9-32(6-2)10-12-33/h7-8,13-15,17,25-26,35-36H,5-6,9-12,16,29-30H2,1-4H3,(H,31,37)
InChIKeyKDWPJQWRDCOYLF-UHFFFAOYSA-N
XLogP2.38
TPSA131.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dihydroxyphenyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 46214032
3-(2,4-dihydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 46214033
4-(2,4-dihydroxyphenyl)-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 46214212
4-(2,4-dihydroxyphenyl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 46214377
4-(5-fluoro-2,4-dihydroxyphenyl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 46215367
4-[1-(2-Amino-4-fluorophenyl)piperidin-4-yl]benzene-1,3-diol
CID 67421967
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-[N-[(2R)-2-amino-1-methoxypropan-2-yl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]ethenyl]-5-methoxy-4-propan-2-ylphenol
CID 89098336
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
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxoethanimidamide
CID 89098374

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide?
The IUPAC name of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide (CID 91324265) is 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide.
What is the SMILES notation for 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide?
The canonical SMILES for 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide is CCNC(=O)C(N)N(c1ccc(CN2CCN(CC)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide?
The InChIKey is KDWPJQWRDCOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN6O3/c1-5-31-27(37)26(30)34(25(29)21-14-20(17(3)4)23(35)15-24(21)36)19-8-7-18(22(28)13-19)16-33-11-9-32(6-2)10-12-33/h7-8,13-15,17,25-26,35-36H,5-6,9-12,16,29-30H2,1-4H3,(H,31,37).
What are the key properties of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide?
2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide has a molecular weight of 516.66 g/mol, XLogP of 2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoroanilino]-N-ethylacetamide is sourced from PubChem (CID 91324265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).