2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

C24H27FN6O2 — CID 167433474

IUPAC2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H27FN6O2/c25-18-8-12-20(13-9-18)28-24-30-22(26-15-17-4-2-1-3-5-17)29-23(31-24)27-19-10-6-16(7-11-19)14-21(32)33/h6-13,17H,1-5,14-15H2,(H,32,33)(H3,26,27,28,29,30,31)
InChIKeyIDHFRJWBKMEFBW-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.12
Rot. Bonds9

About 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (PubChem CID 167433474) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
PubChem CID167433474
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H27FN6O2/c25-18-8-12-20(13-9-18)28-24-30-22(26-15-17-4-2-1-3-5-17)29-23(31-24)27-19-10-6-16(7-11-19)14-21(32)33/h6-13,17H,1-5,14-15H2,(H,32,33)(H3,26,27,28,29,30,31)
InChIKeyIDHFRJWBKMEFBW-UHFFFAOYSA-N
XLogP5.12
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid (CID 167433474) is 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(NCC3CCCCC3)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
The InChIKey is IDHFRJWBKMEFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c25-18-8-12-20(13-9-18)28-24-30-22(26-15-17-4-2-1-3-5-17)29-23(31-24)27-19-10-6-16(7-11-19)14-21(32)33/h6-13,17H,1-5,14-15H2,(H,32,33)(H3,26,27,28,29,30,31).
What are the key properties of 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid has a molecular weight of 450.52 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 167433474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).