3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid

C23H26N6O4 — CID 59600464

IUPAC3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-11-9-28(10-12-29)13-14-30)26-18-5-7-19(8-6-18)33-20-4-2-3-17(15-20)21(31)32/h2-8,15,30H,9-14H2,1H3,(H,31,32)(H,24,25,26,27)
InChIKeyVDYWCFVQCWRUBR-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.53
Rot. Bonds8

About 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid

3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid (PubChem CID 59600464) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid
PubChem CID59600464
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid
SMILESCc1nc(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-11-9-28(10-12-29)13-14-30)26-18-5-7-19(8-6-18)33-20-4-2-3-17(15-20)21(31)32/h2-8,15,30H,9-14H2,1H3,(H,31,32)(H,24,25,26,27)
InChIKeyVDYWCFVQCWRUBR-UHFFFAOYSA-N
XLogP2.53
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid (CID 59600464) is 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid is Cc1nc(Nc2ccc(Oc3cccc(C(=O)O)c3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid?
The InChIKey is VDYWCFVQCWRUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-16-24-22(27-23(25-16)29-11-9-28(10-12-29)13-14-30)26-18-5-7-19(8-6-18)33-20-4-2-3-17(15-20)21(31)32/h2-8,15,30H,9-14H2,1H3,(H,31,32)(H,24,25,26,27).
What are the key properties of 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid?
3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid has a molecular weight of 450.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 59600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).