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

C100H124Br4N30O19S3 — CID 159341025

About 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

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 (PubChem CID 159341025) has the molecular formula C100H124Br4N30O19S3 and a molecular weight of 2466.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159341025
• Molecular Formula: C100H124Br4N30O19S3
• Molecular Weight: 2466.10 g/mol
• Exact Mass: 2460.56
• IUPAC Name: 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
• SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cc(NC(=O)[C@@H]3CCC(=O)O3)cc(NC(=O)N3CCCC3)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCC(=O)S3)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCSC3=O)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CCC(=O)C3CCC(=O)S3)c2)ncc1Br
• InChI: InChI=1S/C28H36BrN9O6.C26H32BrN7O5S.2C23H28BrN7O4S/c1-28(2,24(30)41)25(42)32-9-5-8-31-22-19(29)15-33-26(37-22)35-17-12-16(34-23(40)20-6-7-21(39)44-20)13-18(14-17)36-27(43)38-10-3-4-11-38;1-26(2,23(28)38)24(39)30-12-4-11-29-22-17(27)14-31-25(34-22)33-16-6-3-5-15(13-16)32-20(36)9-7-18(35)19-8-10-21(37)40-19;1-23(2,20(25)34)21(35)27-10-4-9-26-18-15(24)12-28-22(31-18)30-14-6-3-5-13(11-14)29-19(33)16-7-8-17(32)36-16;1-23(2,20(25)34)21(35)27-9-4-8-26-17-16(24)12-28-22(31-17)30-14-6-3-5-13(11-14)29-18(32)15-7-10-36-19(15)33/h12-15,20H,3-11H2,1-2H3,(H2,30,41)(H,32,42)(H,34,40)(H,36,43)(H2,31,33,35,37);3,5-6,13-14,19H,4,7-12H2,1-2H3,(H2,28,38)(H,30,39)(H,32,36)(H2,29,31,33,34);3,5-6,11-12,16H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,33)(H2,26,28,30,31);3,5-6,11-12,15H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,32)(H2,26,28,30,31)/t20-;;;/m0.../s1
• InChIKey: LGDIIXAMQLPRJS-MLQCRBJCSA-N
• XLogP: 11.21
• TPSA: 731.44 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 48
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.10
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cc(NC(=O)[C@@H]3CCC(=O)O3)cc(NC(=O)N3CCCC3)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCC(=O)S3)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)C3CCSC3=O)c2)ncc1Br.CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CCC(=O)C3CCC(=O)S3)c2)ncc1Br.

What is the InChIKey of 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?

The InChIKey is LGDIIXAMQLPRJS-MLQCRBJCSA-N. The full InChI is InChI=1S/C28H36BrN9O6.C26H32BrN7O5S.2C23H28BrN7O4S/c1-28(2,24(30)41)25(42)32-9-5-8-31-22-19(29)15-33-26(37-22)35-17-12-16(34-23(40)20-6-7-21(39)44-20)13-18(14-17)36-27(43)38-10-3-4-11-38;1-26(2,23(28)38)24(39)30-12-4-11-29-22-17(27)14-31-25(34-22)33-16-6-3-5-15(13-16)32-20(36)9-7-18(35)19-8-10-21(37)40-19;1-23(2,20(25)34)21(35)27-10-4-9-26-18-15(24)12-28-22(31-18)30-14-6-3-5-13(11-14)29-19(33)16-7-8-17(32)36-16;1-23(2,20(25)34)21(35)27-9-4-8-26-17-16(24)12-28-22(31-17)30-14-6-3-5-13(11-14)29-18(32)15-7-10-36-19(15)33/h12-15,20H,3-11H2,1-2H3,(H2,30,41)(H,32,42)(H,34,40)(H,36,43)(H2,31,33,35,37);3,5-6,13-14,19H,4,7-12H2,1-2H3,(H2,28,38)(H,30,39)(H,32,36)(H2,29,31,33,34);3,5-6,11-12,16H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,33)(H2,26,28,30,31);3,5-6,11-12,15H,4,7-10H2,1-2H3,(H2,25,34)(H,27,35)(H,29,32)(H2,26,28,30,31)/t20-;;;/m0.../s1.

What are the key properties of 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?

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 has a molecular weight of 2466.10 g/mol, XLogP of 11.21, 48 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159341025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).