2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate

C27H32BrN5O3 — CID 25017649

IUPAC2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccccc1Nc1nc(Nc2cccc(CCN3CCOCC3)c2)ncc1Br
InChIInChI=1S/C27H32BrN5O3/c1-19(2)18-36-26(34)22-8-3-4-9-24(22)31-25-23(28)17-29-27(32-25)30-21-7-5-6-20(16-21)10-11-33-12-14-35-15-13-33/h3-9,16-17,19H,10-15,18H2,1-2H3,(H2,29,30,31,32)
InChIKeyWGKXXBSXIFENCW-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.41
Rot. Bonds10

About 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate

2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 25017649) has the molecular formula C27H32BrN5O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID25017649
Molecular FormulaC27H32BrN5O3
Molecular Weight554.49 g/mol
Exact Mass553.17
IUPAC Name2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCC(C)COC(=O)c1ccccc1Nc1nc(Nc2cccc(CCN3CCOCC3)c2)ncc1Br
InChIInChI=1S/C27H32BrN5O3/c1-19(2)18-36-26(34)22-8-3-4-9-24(22)31-25-23(28)17-29-27(32-25)30-21-7-5-6-20(16-21)10-11-33-12-14-35-15-13-33/h3-9,16-17,19H,10-15,18H2,1-2H3,(H2,29,30,31,32)
InChIKeyWGKXXBSXIFENCW-UHFFFAOYSA-N
XLogP5.41
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate (CID 25017649) is 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate is CC(C)COC(=O)c1ccccc1Nc1nc(Nc2cccc(CCN3CCOCC3)c2)ncc1Br.
What is the InChIKey of 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is WGKXXBSXIFENCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O3/c1-19(2)18-36-26(34)22-8-3-4-9-24(22)31-25-23(28)17-29-27(32-25)30-21-7-5-6-20(16-21)10-11-33-12-14-35-15-13-33/h3-9,16-17,19H,10-15,18H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate?
2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 554.49 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[5-bromo-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 25017649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).