N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

C23H31BrN8O3 — CID 657138

IUPACN'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIInChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
InChIKeyZNSULAZTNWFKEW-UHFFFAOYSA-N
MW547.46 g/mol
LogP3.04
Rot. Bonds10

About N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide

N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (PubChem CID 657138) has the molecular formula C23H31BrN8O3 and a molecular weight of 547.46 g/mol. Its IUPAC name is N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
PubChem CID657138
Molecular FormulaC23H31BrN8O3
Molecular Weight547.46 g/mol
Exact Mass546.17
IUPAC NameN'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br
InChIInChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)
InChIKeyZNSULAZTNWFKEW-UHFFFAOYSA-N
XLogP3.04
TPSA154.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

4-[(2-Azanylpyrimidin-4-Yl)amino]-~{n}-[4-(4-Methylpiperazin-1-Yl)phenyl]-2-Oxidanylidene-1~{h}-Pyridine-3-Carboxamide
CID 102515537
N-[3-({4-[(3-Aminopropyl)amino]-5-Iodopyrimidin-2-Yl}amino)phenyl]pyrrolidine-1-Carboxamide
CID 91827516
N-(3-(3-methyl-7-(methylamino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)phenyl)acrylamide
CID 57341103
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225251
N-[3-[[4-[3-(cyclobutanecarbonylamino)propylamino]-5-cyclopropylpyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 59225392
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-(pyrimidin-4-ylamino)-1H-pyridine-3-carboxamide
CID 127031072
8-[2-(4-Fluoroanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351807
8-(2-Anilino-5-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 162351817
8-[2-(3-Amino-4-fluoroanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351827
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]cyclopentanecarboxamide
CID 71456015
1-acetyl-N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]piperidine-4-carboxamide
CID 71459725
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-methoxypropanamide
CID 71463178

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The IUPAC name of N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide (CID 657138) is N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br.
What is the InChIKey of N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
The InChIKey is ZNSULAZTNWFKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31).
What are the key properties of N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide?
N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide has a molecular weight of 547.46 g/mol, XLogP of 3.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 657138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).