[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol

C25H24FN5O2 — CID 155520071

IUPAC[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol
SMILESNc1nc(NCCCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1
InChIInChI=1S/C25H24FN5O2/c26-21-10-4-7-18(16-32)22(21)23-29-24(27)31-25(30-23)28-15-5-6-17-11-13-20(14-12-17)33-19-8-2-1-3-9-19/h1-4,7-14,32H,5-6,15-16H2,(H3,27,28,29,30,31)
InChIKeyLAIOHSSSQINBTC-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.59
Rot. Bonds9

About [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol

[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol (PubChem CID 155520071) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol
PubChem CID155520071
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol
SMILESNc1nc(NCCCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1
InChIInChI=1S/C25H24FN5O2/c26-21-10-4-7-18(16-32)22(21)23-29-24(27)31-25(30-23)28-15-5-6-17-11-13-20(14-12-17)33-19-8-2-1-3-9-19/h1-4,7-14,32H,5-6,15-16H2,(H3,27,28,29,30,31)
InChIKeyLAIOHSSSQINBTC-UHFFFAOYSA-N
XLogP4.59
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol?
The IUPAC name of [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol (CID 155520071) is [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol.
What is the SMILES notation for [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol?
The canonical SMILES for [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol is Nc1nc(NCCCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1.
What is the InChIKey of [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol?
The InChIKey is LAIOHSSSQINBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-21-10-4-7-18(16-32)22(21)23-29-24(27)31-25(30-23)28-15-5-6-17-11-13-20(14-12-17)33-19-8-2-1-3-9-19/h1-4,7-14,32H,5-6,15-16H2,(H3,27,28,29,30,31).
What are the key properties of [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol?
[2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol has a molecular weight of 445.50 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-6-[3-(4-phenoxyphenyl)propylamino]-1,3,5-triazin-2-yl]-3-fluorophenyl]methanol is sourced from PubChem (CID 155520071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).