4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C25H26BrN5O3 — CID 58455626

IUPAC4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(CC(=O)c3cc(O)ccc3Br)cn2)cc1
InChIInChI=1S/C25H26BrN5O3/c26-22-8-7-20(32)14-21(22)23(33)13-17-15-28-25(29-16-17)30-19-5-3-18(4-6-19)24(34)27-9-12-31-10-1-2-11-31/h3-8,14-16,32H,1-2,9-13H2,(H,27,34)(H,28,29,30)
InChIKeyXERSXLWVYBRBPJ-UHFFFAOYSA-N
MW524.42 g/mol
LogP3.94
Rot. Bonds9

About 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 58455626) has the molecular formula C25H26BrN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID58455626
Molecular FormulaC25H26BrN5O3
Molecular Weight524.42 g/mol
Exact Mass523.12
IUPAC Name4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(Nc2ncc(CC(=O)c3cc(O)ccc3Br)cn2)cc1
InChIInChI=1S/C25H26BrN5O3/c26-22-8-7-20(32)14-21(22)23(33)13-17-15-28-25(29-16-17)30-19-5-3-18(4-6-19)24(34)27-9-12-31-10-1-2-11-31/h3-8,14-16,32H,1-2,9-13H2,(H,27,34)(H,28,29,30)
InChIKeyXERSXLWVYBRBPJ-UHFFFAOYSA-N
XLogP3.94
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852114
5-[[5-[(5-hydroxy-2-methylbenzoyl)amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 143297900
2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852117
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109253107
N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
CID 123386547
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
5-hydroxy-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 63860872
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342
3-bromo-4-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 79467099
4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
3-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 103706316

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 58455626) is 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C(NCCN1CCCC1)c1ccc(Nc2ncc(CC(=O)c3cc(O)ccc3Br)cn2)cc1.
What is the InChIKey of 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is XERSXLWVYBRBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c26-22-8-7-20(32)14-21(22)23(33)13-17-15-28-25(29-16-17)30-19-5-3-18(4-6-19)24(34)27-9-12-31-10-1-2-11-31/h3-8,14-16,32H,1-2,9-13H2,(H,27,34)(H,28,29,30).
What are the key properties of 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 524.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2-bromo-5-hydroxyphenyl)-2-oxoethyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 58455626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).