methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C24H28FN5O4 — CID 11305908

IUPACmethyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCc2cccc(F)c2)nc(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H28FN5O4/c1-15(2)12-20(21(31)33-4)27-23-28-22(26-14-16-6-5-7-17(25)13-16)29-24(30-23)34-19-10-8-18(32-3)9-11-19/h5-11,13,15,20H,12,14H2,1-4H3,(H2,26,27,28,29,30)/t20-/m0/s1
InChIKeyVVVZNUFDJORVHV-FQEVSTJZSA-N
MW469.52 g/mol
LogP4.42
Rot. Bonds11

About methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11305908) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11305908
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Namemethyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCc2cccc(F)c2)nc(Oc2ccc(OC)cc2)n1
InChIInChI=1S/C24H28FN5O4/c1-15(2)12-20(21(31)33-4)27-23-28-22(26-14-16-6-5-7-17(25)13-16)29-24(30-23)34-19-10-8-18(32-3)9-11-19/h5-11,13,15,20H,12,14H2,1-4H3,(H2,26,27,28,29,30)/t20-/m0/s1
InChIKeyVVVZNUFDJORVHV-FQEVSTJZSA-N
XLogP4.42
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11305908) is methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(NCc2cccc(F)c2)nc(Oc2ccc(OC)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is VVVZNUFDJORVHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-15(2)12-20(21(31)33-4)27-23-28-22(26-14-16-6-5-7-17(25)13-16)29-24(30-23)34-19-10-8-18(32-3)9-11-19/h5-11,13,15,20H,12,14H2,1-4H3,(H2,26,27,28,29,30)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 469.52 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(3-fluorophenyl)methylamino]-6-(4-methoxyphenoxy)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11305908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).