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

C20H22FN7O2S — CID 11374156

IUPACmethyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ncccn2)n1
InChIInChI=1S/C20H22FN7O2S/c1-12(2)10-15(16(29)30-3)25-18-26-17(24-14-7-4-6-13(21)11-14)27-20(28-18)31-19-22-8-5-9-23-19/h4-9,11-12,15H,10H2,1-3H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyHHGDBZVWPMNOOR-HNNXBMFYSA-N
MW443.51 g/mol
LogP3.70
Rot. Bonds9

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

methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11374156) has the molecular formula C20H22FN7O2S and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11374156
Molecular FormulaC20H22FN7O2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Namemethyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ncccn2)n1
InChIInChI=1S/C20H22FN7O2S/c1-12(2)10-15(16(29)30-3)25-18-26-17(24-14-7-4-6-13(21)11-14)27-20(28-18)31-19-22-8-5-9-23-19/h4-9,11-12,15H,10H2,1-3H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyHHGDBZVWPMNOOR-HNNXBMFYSA-N
XLogP3.70
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11374156) is methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)Nc1nc(Nc2cccc(F)c2)nc(Sc2ncccn2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is HHGDBZVWPMNOOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN7O2S/c1-12(2)10-15(16(29)30-3)25-18-26-17(24-14-7-4-6-13(21)11-14)27-20(28-18)31-19-22-8-5-9-23-19/h4-9,11-12,15H,10H2,1-3H3,(H2,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 443.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3-fluoroanilino)-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11374156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).