N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide

C27H31BrN8O3 — CID 10031420

About N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide

N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide (PubChem CID 10031420) has the molecular formula C27H31BrN8O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
• PubChem CID: 10031420
• Molecular Formula: C27H31BrN8O3
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.17
• IUPAC Name: N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide
• SMILES: NC(Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(Br)c(NCCCNC(=O)N3CCCC3=O)n2)c1
• InChI: InChI=1S/C27H31BrN8O3/c28-21-17-32-26(35-24(21)30-12-6-13-31-27(39)36-14-5-11-23(36)37)34-20-10-4-9-19(16-20)33-25(38)22(29)15-18-7-2-1-3-8-18/h1-4,7-10,16-17,22H,5-6,11-15,29H2,(H,31,39)(H,33,38)(H2,30,32,34,35)
• InChIKey: CLDVMHQBSCOTRU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 154.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide (CID 10031420) is N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide is NC(Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(Br)c(NCCCNC(=O)N3CCCC3=O)n2)c1.

What is the InChIKey of N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide?

The InChIKey is CLDVMHQBSCOTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN8O3/c28-21-17-32-26(35-24(21)30-12-6-13-31-27(39)36-14-5-11-23(36)37)34-20-10-4-9-19(16-20)33-25(38)22(29)15-18-7-2-1-3-8-18/h1-4,7-10,16-17,22H,5-6,11-15,29H2,(H,31,39)(H,33,38)(H2,30,32,34,35).

What are the key properties of N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide?

N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide has a molecular weight of 595.50 g/mol, XLogP of 3.63, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[3-[(2-amino-3-phenylpropanoyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 10031420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).