4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol

C22H31FN4O2 — CID 143939802

IUPAC4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(C(N)Nc2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C22H31FN4O2/c1-14(2)17-11-18(21(29)12-20(17)28)22(24)25-16-5-4-15(19(23)10-16)13-27-8-6-26(3)7-9-27/h4-5,10-12,14,22,25,28-29H,6-9,13,24H2,1-3H3
InChIKeyIWKNXKKOUCWHLZ-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.18
Rot. Bonds6

About 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol

4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 143939802) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID143939802
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(C(N)Nc2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C22H31FN4O2/c1-14(2)17-11-18(21(29)12-20(17)28)22(24)25-16-5-4-15(19(23)10-16)13-27-8-6-26(3)7-9-27/h4-5,10-12,14,22,25,28-29H,6-9,13,24H2,1-3H3
InChIKeyIWKNXKKOUCWHLZ-UHFFFAOYSA-N
XLogP3.18
TPSA84.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol 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 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol (CID 143939802) is 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(C(N)Nc2ccc(CN3CCN(C)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is IWKNXKKOUCWHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-14(2)17-11-18(21(29)12-20(17)28)22(24)25-16-5-4-15(19(23)10-16)13-27-8-6-26(3)7-9-27/h4-5,10-12,14,22,25,28-29H,6-9,13,24H2,1-3H3.
What are the key properties of 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 402.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]methyl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143939802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).