2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide

C28H43FN6O3 — CID 90977547

IUPAC2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide
SMILESCCNCCN(CC)Cc1ccc(N(C(N)C(=O)NC2CC2)C(N)c2cc(C(C)C)c(O)cc2O)cc1F
InChIInChI=1S/C28H43FN6O3/c1-5-32-11-12-34(6-2)16-18-7-10-20(13-23(18)29)35(27(31)28(38)33-19-8-9-19)26(30)22-14-21(17(3)4)24(36)15-25(22)37/h7,10,13-15,17,19,26-27,32,36-37H,5-6,8-9,11-12,16,30-31H2,1-4H3,(H,33,38)
InChIKeyUXFKLZCBLQDANE-UHFFFAOYSA-N
MW530.69 g/mol
LogP2.82
Rot. Bonds14

About 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide

2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide (PubChem CID 90977547) has the molecular formula C28H43FN6O3 and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide
PubChem CID90977547
Molecular FormulaC28H43FN6O3
Molecular Weight530.69 g/mol
Exact Mass530.34
IUPAC Name2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide
SMILESCCNCCN(CC)Cc1ccc(N(C(N)C(=O)NC2CC2)C(N)c2cc(C(C)C)c(O)cc2O)cc1F
InChIInChI=1S/C28H43FN6O3/c1-5-32-11-12-34(6-2)16-18-7-10-20(13-23(18)29)35(27(31)28(38)33-19-8-9-19)26(30)22-14-21(17(3)4)24(36)15-25(22)37/h7,10,13-15,17,19,26-27,32,36-37H,5-6,8-9,11-12,16,30-31H2,1-4H3,(H,33,38)
InChIKeyUXFKLZCBLQDANE-UHFFFAOYSA-N
XLogP2.82
TPSA140.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 52.82
H-Bond Donors ≤ 56
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': 'Aliphatic_long_chain', '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
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-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 89098440
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098442
N-[1-amino-1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethyl]-N-[3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-oxoethanimidamide
CID 89098443
2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-propan-2-ylacetamide
CID 90818217
2-amino-2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroanilino]-N-propan-2-ylacetamide
CID 90864798

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide?
The IUPAC name of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide (CID 90977547) is 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide?
The canonical SMILES for 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide is CCNCCN(CC)Cc1ccc(N(C(N)C(=O)NC2CC2)C(N)c2cc(C(C)C)c(O)cc2O)cc1F.
What is the InChIKey of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide?
The InChIKey is UXFKLZCBLQDANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN6O3/c1-5-32-11-12-34(6-2)16-18-7-10-20(13-23(18)29)35(27(31)28(38)33-19-8-9-19)26(30)22-14-21(17(3)4)24(36)15-25(22)37/h7,10,13-15,17,19,26-27,32,36-37H,5-6,8-9,11-12,16,30-31H2,1-4H3,(H,33,38).
What are the key properties of 2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide?
2-amino-2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-4-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide has a molecular weight of 530.69 g/mol, XLogP of 2.82, 14 rotatable bonds, 6 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-[[ethyl-[2-(ethylamino)ethyl]amino]methyl]-3-fluoroanilino]-N-cyclopropylacetamide is sourced from PubChem (CID 90977547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).