3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

C33H35N5O5 — CID 67542039

IUPAC3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(Oc2cc(N3CCN(Cc4ccc5c(c4)COC5)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C33H35N5O5/c1-33(31(39)40,43-28-5-3-2-4-6-28)19-23-8-11-27(12-9-23)42-30-18-29(35-32(34)36-30)38-15-13-37(14-16-38)20-24-7-10-25-21-41-22-26(25)17-24/h2-12,17-18H,13-16,19-22H2,1H3,(H,39,40)(H2,34,35,36)
InChIKeyRBFSZQWJWRQZFI-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.67
Rot. Bonds10

About 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 67542039) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID67542039
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(Oc2cc(N3CCN(Cc4ccc5c(c4)COC5)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C33H35N5O5/c1-33(31(39)40,43-28-5-3-2-4-6-28)19-23-8-11-27(12-9-23)42-30-18-29(35-32(34)36-30)38-15-13-37(14-16-38)20-24-7-10-25-21-41-22-26(25)17-24/h2-12,17-18H,13-16,19-22H2,1H3,(H,39,40)(H2,34,35,36)
InChIKeyRBFSZQWJWRQZFI-UHFFFAOYSA-N
XLogP4.67
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-amino-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493248
3-[4-[2-amino-6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 25261937
3-[4-[2-amino-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 59493245
3-[4-[2-amino-6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613897
3-[4-[6-(4-benzylpiperazin-1-yl)-2-piperidin-1-ylpyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid
CID 42613014
ethyl 3-[4-[6-(4-benzylpiperazin-1-yl)-2-phenoxypyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoate
CID 59493239
3-[4-[[6-(4-benzylpiperazin-1-yl)-2-oxo-1H-pyrimidin-4-yl]oxy]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 141321732
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
4-methyl-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 146088403
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
CID 117079335
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-pyridin-2-ylpiperazine
CID 3714513

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid (CID 67542039) is 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccc5c(c4)COC5)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is RBFSZQWJWRQZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-33(31(39)40,43-28-5-3-2-4-6-28)19-23-8-11-27(12-9-23)42-30-18-29(35-32(34)36-30)38-15-13-37(14-16-38)20-24-7-10-25-21-41-22-26(25)17-24/h2-12,17-18H,13-16,19-22H2,1H3,(H,39,40)(H2,34,35,36).
What are the key properties of 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid?
3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-6-[4-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 67542039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).