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

C27H39FN6O3 — CID 90933019

IUPAC2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(c1ccc(CN2CCN(C)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H39FN6O3/c1-16(2)20-13-21(24(36)14-23(20)35)25(29)34(26(30)27(37)31-17(3)4)19-7-6-18(22(28)12-19)15-33-10-8-32(5)9-11-33/h6-7,12-14,16-17,25,30,35-36H,8-11,15,29H2,1-5H3,(H,31,37)/b30-26+
InChIKeyFMACSXXTWGPTFY-URGPHPNLSA-N
MW514.65 g/mol
LogP3.07
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-propan-2-ylacetamide

2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide (PubChem CID 90933019) has the molecular formula C27H39FN6O3 and a molecular weight of 514.65 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-propan-2-ylacetamide.

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-propan-2-ylacetamide
PubChem CID90933019
Molecular FormulaC27H39FN6O3
Molecular Weight514.65 g/mol
Exact Mass514.31
IUPAC Name2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
SMILES[H]/N=C(\C(=O)NC(C)C)N(c1ccc(CN2CCN(C)CC2)c(F)c1)C(N)c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C27H39FN6O3/c1-16(2)20-13-21(24(36)14-23(20)35)25(29)34(26(30)27(37)31-17(3)4)19-7-6-18(22(28)12-19)15-33-10-8-32(5)9-11-33/h6-7,12-14,16-17,25,30,35-36H,8-11,15,29H2,1-5H3,(H,31,37)/b30-26+
InChIKeyFMACSXXTWGPTFY-URGPHPNLSA-N
XLogP3.07
TPSA129.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.07
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-(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
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
N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide
CID 89098327
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

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-propan-2-ylacetamide?
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-propan-2-ylacetamide (CID 90933019) is 2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide.
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-propan-2-ylacetamide?
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-propan-2-ylacetamide is [H]/N=C(\C(=O)NC(C)C)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-propan-2-ylacetamide?
The InChIKey is FMACSXXTWGPTFY-URGPHPNLSA-N. The full InChI is InChI=1S/C27H39FN6O3/c1-16(2)20-13-21(24(36)14-23(20)35)25(29)34(26(30)27(37)31-17(3)4)19-7-6-18(22(28)12-19)15-33-10-8-32(5)9-11-33/h6-7,12-14,16-17,25,30,35-36H,8-11,15,29H2,1-5H3,(H,31,37)/b30-26+.
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-propan-2-ylacetamide?
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide has a molecular weight of 514.65 g/mol, XLogP of 3.07, 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-propan-2-ylacetamide is sourced from PubChem (CID 90933019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).