methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C23H26FN5O3S — CID 72753469

IUPACmethyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C23H26FN5O3S/c1-14(2)12-19(20(30)32-4)26-22-27-21(25-16-7-5-6-15(24)13-16)28-23(29-22)33-18-10-8-17(31-3)9-11-18/h5-11,13-14,19H,12H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyFNPAMQAGAKOKTF-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.91
Rot. Bonds10

About methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 72753469) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID72753469
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Namemethyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ccc(OC)cc2)n1
InChIInChI=1S/C23H26FN5O3S/c1-14(2)12-19(20(30)32-4)26-22-27-21(25-16-7-5-6-15(24)13-16)28-23(29-22)33-18-10-8-17(31-3)9-11-18/h5-11,13-14,19H,12H2,1-4H3,(H2,25,26,27,28,29)
InChIKeyFNPAMQAGAKOKTF-UHFFFAOYSA-N
XLogP4.91
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate 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 methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 72753469) is methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is FNPAMQAGAKOKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-14(2)12-19(20(30)32-4)26-22-27-21(25-16-7-5-6-15(24)13-16)28-23(29-22)33-18-10-8-17(31-3)9-11-18/h5-11,13-14,19H,12H2,1-4H3,(H2,25,26,27,28,29).
What are the key properties of methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 471.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 72753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).