4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid

C24H21N5O2 — CID 42625735

IUPAC4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid
SMILESCc1ccc(NCc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O2/c1-16-4-9-20(27-14-17-5-7-18(8-6-17)23(30)31)13-22(16)29-24-26-12-10-21(28-24)19-3-2-11-25-15-19/h2-13,15,27H,14H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyLMGZQGWKJSZRTG-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.90
Rot. Bonds7

About 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid

4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid (PubChem CID 42625735) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid
PubChem CID42625735
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid
SMILESCc1ccc(NCc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O2/c1-16-4-9-20(27-14-17-5-7-18(8-6-17)23(30)31)13-22(16)29-24-26-12-10-21(28-24)19-3-2-11-25-15-19/h2-13,15,27H,14H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyLMGZQGWKJSZRTG-UHFFFAOYSA-N
XLogP4.90
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid (CID 42625735) is 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid is Cc1ccc(NCc2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid?
The InChIKey is LMGZQGWKJSZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-16-4-9-20(27-14-17-5-7-18(8-6-17)23(30)31)13-22(16)29-24-26-12-10-21(28-24)19-3-2-11-25-15-19/h2-13,15,27H,14H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid?
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid has a molecular weight of 411.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoic acid is sourced from PubChem (CID 42625735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).