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

C25H31FN6O3 — CID 11363675

IUPACmethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C25H31FN6O3/c1-16(2)14-21(22(33)35-4)29-25-31-23(27-13-12-17-8-10-20(34-3)11-9-17)30-24(32-25)28-19-7-5-6-18(26)15-19/h5-11,15-16,21H,12-14H2,1-4H3,(H3,27,28,29,30,31,32)/t21-/m0/s1
InChIKeyXRFGUURDLWWBEZ-NRFANRHFSA-N
MW482.56 g/mol
LogP4.42
Rot. Bonds12

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

methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11363675) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11363675
Molecular FormulaC25H31FN6O3
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C25H31FN6O3/c1-16(2)14-21(22(33)35-4)29-25-31-23(27-13-12-17-8-10-20(34-3)11-9-17)30-24(32-25)28-19-7-5-6-18(26)15-19/h5-11,15-16,21H,12-14H2,1-4H3,(H3,27,28,29,30,31,32)/t21-/m0/s1
InChIKeyXRFGUURDLWWBEZ-NRFANRHFSA-N
XLogP4.42
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11785898
methyl 2-[[4-(3-fluoroanilino)-6-(4-methoxyphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 72753469
methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11374156
methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11441847
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 59330706
N-[2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxyaniline
CID 54802782
N-(3-fluorophenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxamide
CID 109236961
N-(3-fluorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372199
6-(3-fluoroanilino)-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372240
6-N-(2-aminoethyl)-2-N-(3-aminophenyl)-4-N-[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11567086
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11363675) is methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(NCCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is XRFGUURDLWWBEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-16(2)14-21(22(33)35-4)29-25-31-23(27-13-12-17-8-10-20(34-3)11-9-17)30-24(32-25)28-19-7-5-6-18(26)15-19/h5-11,15-16,21H,12-14H2,1-4H3,(H3,27,28,29,30,31,32)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 482.56 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11363675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).