4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid

C25H28N6O3 — CID 70571371

IUPAC4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C25H28N6O3/c1-29(23(32)14-26)17-18-3-2-4-20(13-18)21-15-27-25(28-16-21)31-11-9-30(10-12-31)22-7-5-19(6-8-22)24(33)34/h2-8,13,15-16H,9-12,14,17,26H2,1H3,(H,33,34)
InChIKeyBBFFJLAGKNPLJM-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.09
Rot. Bonds7

About 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid

4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid (PubChem CID 70571371) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid
PubChem CID70571371
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid
SMILESCN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C25H28N6O3/c1-29(23(32)14-26)17-18-3-2-4-20(13-18)21-15-27-25(28-16-21)31-11-9-30(10-12-31)22-7-5-19(6-8-22)24(33)34/h2-8,13,15-16H,9-12,14,17,26H2,1H3,(H,33,34)
InChIKeyBBFFJLAGKNPLJM-UHFFFAOYSA-N
XLogP2.09
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid (CID 70571371) is 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid is CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4)CC3)nc2)c1)C(=O)CN.
What is the InChIKey of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
The InChIKey is BBFFJLAGKNPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-29(23(32)14-26)17-18-3-2-4-20(13-18)21-15-27-25(28-16-21)31-11-9-30(10-12-31)22-7-5-19(6-8-22)24(33)34/h2-8,13,15-16H,9-12,14,17,26H2,1H3,(H,33,34).
What are the key properties of 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid?
4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid has a molecular weight of 460.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 70571371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).