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

C21H29FN4O2 — CID 143939855

IUPAC4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(C(N)Nc2ccc(N3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C21H29FN4O2/c1-13(2)15-11-16(20(28)12-19(15)27)21(23)24-14-4-5-18(17(22)10-14)26-8-6-25(3)7-9-26/h4-5,10-13,21,24,27-28H,6-9,23H2,1-3H3
InChIKeyNRVYDXQOELIPOK-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.18
Rot. Bonds5

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

4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 143939855) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID143939855
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(C(N)Nc2ccc(N3CCN(C)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C21H29FN4O2/c1-13(2)15-11-16(20(28)12-19(15)27)21(23)24-14-4-5-18(17(22)10-14)26-8-6-25(3)7-9-26/h4-5,10-13,21,24,27-28H,6-9,23H2,1-3H3
InChIKeyNRVYDXQOELIPOK-UHFFFAOYSA-N
XLogP3.18
TPSA84.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol (CID 143939855) is 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(C(N)Nc2ccc(N3CCN(C)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is NRVYDXQOELIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-13(2)15-11-16(20(28)12-19(15)27)21(23)24-14-4-5-18(17(22)10-14)26-8-6-25(3)7-9-26/h4-5,10-13,21,24,27-28H,6-9,23H2,1-3H3.
What are the key properties of 4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol?
4-[amino-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 388.49 g/mol, XLogP of 3.18, 5 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)anilino]methyl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143939855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).