2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

C26H31FN6O3 — CID 25176962

IUPAC2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C26H31FN6O3/c1-3-18(23(34)35)16-17-4-12-22(13-5-17)36-15-14-33(2)26-31-24(28-20-8-6-19(27)7-9-20)30-25(32-26)29-21-10-11-21/h4-9,12-13,18,21H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyQGVHYZGTARRIPN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.50
Rot. Bonds13

About 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25176962) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25176962
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O
InChIInChI=1S/C26H31FN6O3/c1-3-18(23(34)35)16-17-4-12-22(13-5-17)36-15-14-33(2)26-31-24(28-20-8-6-19(27)7-9-20)30-25(32-26)29-21-10-11-21/h4-9,12-13,18,21H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32)
InChIKeyQGVHYZGTARRIPN-UHFFFAOYSA-N
XLogP4.50
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid (CID 25176962) is 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(F)cc3)nc(NC3CC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is QGVHYZGTARRIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-3-18(23(34)35)16-17-4-12-22(13-5-17)36-15-14-33(2)26-31-24(28-20-8-6-19(27)7-9-20)30-25(32-26)29-21-10-11-21/h4-9,12-13,18,21H,3,10-11,14-16H2,1-2H3,(H,34,35)(H2,28,29,30,31,32).
What are the key properties of 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 494.57 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(cyclopropylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25176962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).