2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid

C23H22ClN5O3 — CID 50781058

IUPAC2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESO=C(Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-17(19)21(30)27-20-8-7-16(15-18(20)22(31)32)28-11-4-12-29(14-13-28)23-25-9-3-10-26-23/h1-3,5-10,15H,4,11-14H2,(H,27,30)(H,31,32)
InChIKeyRZARBVMLBGDIHP-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.80
Rot. Bonds5

About 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid

2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (PubChem CID 50781058) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
PubChem CID50781058
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
SMILESO=C(Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-17(19)21(30)27-20-8-7-16(15-18(20)22(31)32)28-11-4-12-29(14-13-28)23-25-9-3-10-26-23/h1-3,5-10,15H,4,11-14H2,(H,27,30)(H,31,32)
InChIKeyRZARBVMLBGDIHP-UHFFFAOYSA-N
XLogP3.80
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2,4-di(piperidin-1-yl)phenyl]benzamide
CID 2954012
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782780
2-[(2-methylbenzoyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50781891
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 50781002
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
2-[(4-methoxyphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325258
N-(2-chlorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238742
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057895
2-chloro-N-(5-piperidin-1-yl-2-pyridinyl)benzamide
CID 113024603
2-chloro-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400474
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid (CID 50781058) is 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is O=C(Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is RZARBVMLBGDIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-19-6-2-1-5-17(19)21(30)27-20-8-7-16(15-18(20)22(31)32)28-11-4-12-29(14-13-28)23-25-9-3-10-26-23/h1-3,5-10,15H,4,11-14H2,(H,27,30)(H,31,32).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid?
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 451.91 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 50781058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).