N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

C20H27BrN8O3 — CID 58491772

IUPACN'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Br
InChIInChI=1S/C20H27BrN8O3/c1-20(2,17(23)31)18(32)25-8-4-7-24-16-14(21)11-26-19(29-16)28-13-6-3-5-12(9-13)27-15(30)10-22/h3,5-6,9,11H,4,7-8,10,22H2,1-2H3,(H2,23,31)(H,25,32)(H,27,30)(H2,24,26,28,29)
InChIKeyLAGBFXAWPDFGPX-UHFFFAOYSA-N
MW507.39 g/mol
LogP1.31
Rot. Bonds11

About N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (PubChem CID 58491772) has the molecular formula C20H27BrN8O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
PubChem CID58491772
Molecular FormulaC20H27BrN8O3
Molecular Weight507.39 g/mol
Exact Mass506.14
IUPAC NameN'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Br
InChIInChI=1S/C20H27BrN8O3/c1-20(2,17(23)31)18(32)25-8-4-7-24-16-14(21)11-26-19(29-16)28-13-6-3-5-12(9-13)27-15(30)10-22/h3,5-6,9,11H,4,7-8,10,22H2,1-2H3,(H2,23,31)(H,25,32)(H,27,30)(H2,24,26,28,29)
InChIKeyLAGBFXAWPDFGPX-UHFFFAOYSA-N
XLogP1.31
TPSA177.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(2-oxothiolan-3-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491748
N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491853
N'-[3-[[2-[3-[[3-amino-4-oxo-4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]butanoyl]amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491578
N'-[3-[[5-bromo-2-[3-[[2-oxo-1-(5-oxooxolan-2-yl)ethyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 123797062
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549
N'-[3-[[5-bromo-2-[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]-5-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide;N'-[3-[[5-bromo-2-[3-[[4-oxo-4-(5-oxothiolan-2-yl)butanoyl]amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide;N'-[3-[[5-bromo-2-[3-[(2-oxothiolane-3-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide;N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 159341025
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
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CID 91003088
N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
CID 10031420
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
(4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene
CID 142900406

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The IUPAC name of N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (CID 58491772) is N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Br.
What is the InChIKey of N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The InChIKey is LAGBFXAWPDFGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN8O3/c1-20(2,17(23)31)18(32)25-8-4-7-24-16-14(21)11-26-19(29-16)28-13-6-3-5-12(9-13)27-15(30)10-22/h3,5-6,9,11H,4,7-8,10,22H2,1-2H3,(H2,23,31)(H,25,32)(H,27,30)(H2,24,26,28,29).
What are the key properties of N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide has a molecular weight of 507.39 g/mol, XLogP of 1.31, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 58491772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).