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

C27H34BrN9O6 — CID 58491578

About 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

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 (PubChem CID 58491578) has the molecular formula C27H34BrN9O6 and a molecular weight of 660.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58491578
• Molecular Formula: C27H34BrN9O6
• Molecular Weight: 660.53 g/mol
• Exact Mass: 659.18
• IUPAC Name: 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
• SMILES: CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CC(N)C(=O)N3C[C@H]4C[C@@H]3C(=O)O4)c2)ncc1Br
• InChI: InChI=1S/C27H34BrN9O6/c1-27(2,24(30)41)25(42)32-8-4-7-31-21-17(28)12-33-26(36-21)35-15-6-3-5-14(9-15)34-20(38)11-18(29)22(39)37-13-16-10-19(37)23(40)43-16/h3,5-6,9,12,16,18-19H,4,7-8,10-11,13,29H2,1-2H3,(H2,30,41)(H,32,42)(H,34,38)(H2,31,33,35,36)/t16-,18?,19-/m1/s1
• InChIKey: OVMGFQNHCJMXKA-LPZUGFHBSA-N
• XLogP: 0.59
• TPSA: 223.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.53
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)CC(N)C(=O)N3C[C@H]4C[C@@H]3C(=O)O4)c2)ncc1Br.

What is the InChIKey of 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?

The InChIKey is OVMGFQNHCJMXKA-LPZUGFHBSA-N. The full InChI is InChI=1S/C27H34BrN9O6/c1-27(2,24(30)41)25(42)32-8-4-7-31-21-17(28)12-33-26(36-21)35-15-6-3-5-14(9-15)34-20(38)11-18(29)22(39)37-13-16-10-19(37)23(40)43-16/h3,5-6,9,12,16,18-19H,4,7-8,10-11,13,29H2,1-2H3,(H2,30,41)(H,32,42)(H,34,38)(H2,31,33,35,36)/t16-,18?,19-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 660.53 g/mol, XLogP of 0.59, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58491578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).