3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid

C18H21BrN6O3 — CID 68819718

IUPAC3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIInChI=1S/C18H21BrN6O3/c19-14-11-21-17(24-16(14)20-7-6-15(26)27)22-12-4-3-5-13(10-12)23-18(28)25-8-1-2-9-25/h3-5,10-11H,1-2,6-9H2,(H,23,28)(H,26,27)(H2,20,21,22,24)
InChIKeyDFBMZWQTISRRNB-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.50
Rot. Bonds7

About 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid

3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 68819718) has the molecular formula C18H21BrN6O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
PubChem CID68819718
Molecular FormulaC18H21BrN6O3
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIInChI=1S/C18H21BrN6O3/c19-14-11-21-17(24-16(14)20-7-6-15(26)27)22-12-4-3-5-13(10-12)23-18(28)25-8-1-2-9-25/h3-5,10-11H,1-2,6-9H2,(H,23,28)(H,26,27)(H2,20,21,22,24)
InChIKeyDFBMZWQTISRRNB-UHFFFAOYSA-N
XLogP3.50
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
CID 89198479
CID 89198479
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
CID 89198415
CID 89198415
N-[3-[[4-[3-(cyclopropanecarbonylamino)propylamino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 122186227
CID 89198527
CID 89198527
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 10370159
CID 89198389
CID 89198389
N-[3-[[5-methyl-4-[3-[(3,4,5-trichlorothiophene-2-carbonyl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 142900361

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid (CID 68819718) is 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is DFBMZWQTISRRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O3/c19-14-11-21-17(24-16(14)20-7-6-15(26)27)22-12-4-3-5-13(10-12)23-18(28)25-8-1-2-9-25/h3-5,10-11H,1-2,6-9H2,(H,23,28)(H,26,27)(H2,20,21,22,24).
What are the key properties of 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid?
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 449.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 68819718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).