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

C24H28FN5O3 — CID 11155234

IUPACmethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1nc(Cc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H28FN5O3/c1-15(2)12-20(22(31)33-4)27-24-29-21(13-16-8-10-19(32-3)11-9-16)28-23(30-24)26-18-7-5-6-17(25)14-18/h5-11,14-15,20H,12-13H2,1-4H3,(H2,26,27,28,29,30)/t20-/m1/s1
InChIKeyRIGYZAOPIPHPCY-HXUWFJFHSA-N
MW453.52 g/mol
LogP4.35
Rot. Bonds10

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

methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11155234) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11155234
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Namemethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1nc(Cc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H28FN5O3/c1-15(2)12-20(22(31)33-4)27-24-29-21(13-16-8-10-19(32-3)11-9-16)28-23(30-24)26-18-7-5-6-17(25)14-18/h5-11,14-15,20H,12-13H2,1-4H3,(H2,26,27,28,29,30)/t20-/m1/s1
InChIKeyRIGYZAOPIPHPCY-HXUWFJFHSA-N
XLogP4.35
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11155234) is methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)Nc1nc(Cc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is RIGYZAOPIPHPCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-15(2)12-20(22(31)33-4)27-24-29-21(13-16-8-10-19(32-3)11-9-16)28-23(30-24)26-18-7-5-6-17(25)14-18/h5-11,14-15,20H,12-13H2,1-4H3,(H2,26,27,28,29,30)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 453.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11155234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).