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

C28H41FN4O3 — CID 89098336

IUPAC2-[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
SMILESC=C(c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCN(C)CC2)cc1F)[C@@](C)(N)COC
InChIInChI=1S/C28H41FN4O3/c1-19(2)22-15-23(26(34)16-27(22)36-7)20(3)33(28(4,30)18-35-6)25-9-8-21(14-24(25)29)17-32-12-10-31(5)11-13-32/h8-9,14-16,19,34H,3,10-13,17-18,30H2,1-2,4-7H3/t28-/m1/s1
InChIKeyJESGZPSSKUOKLW-MUUNZHRXSA-N
MW500.66 g/mol
LogP4.21
Rot. Bonds10

About 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

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 (PubChem CID 89098336) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID89098336
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC Name2-[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
SMILESC=C(c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCN(C)CC2)cc1F)[C@@](C)(N)COC
InChIInChI=1S/C28H41FN4O3/c1-19(2)22-15-23(26(34)16-27(22)36-7)20(3)33(28(4,30)18-35-6)25-9-8-21(14-24(25)29)17-32-12-10-31(5)11-13-32/h8-9,14-16,19,34H,3,10-13,17-18,30H2,1-2,4-7H3/t28-/m1/s1
InChIKeyJESGZPSSKUOKLW-MUUNZHRXSA-N
XLogP4.21
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(c1cc(C(C)C)c(OC)cc1O)N(c1ccc(CN2CCN(C)CC2)cc1F)[C@@](C)(N)COC.
What is the InChIKey of 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?
The InChIKey is JESGZPSSKUOKLW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-19(2)22-15-23(26(34)16-27(22)36-7)20(3)33(28(4,30)18-35-6)25-9-8-21(14-24(25)29)17-32-12-10-31(5)11-13-32/h8-9,14-16,19,34H,3,10-13,17-18,30H2,1-2,4-7H3/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.66 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89098336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).