N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C29H44N8O3 — CID 154652123

About N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154652123) has the molecular formula C29H44N8O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154652123
• Molecular Formula: C29H44N8O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.35
• IUPAC Name: N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CCN(CC1CC(N)C1)C(C)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1
• InChI: InChI=1S/C29H44N8O3/c1-5-34(19-22-17-23(30)18-22)20(2)16-21-6-8-24(9-7-21)37-11-10-25(33-28(37)40)32-27(39)36-14-12-35(13-15-36)26(38)29(3,4)31/h6-11,20,22-23H,5,12-19,30-31H2,1-4H3,(H,32,33,39,40)
• InChIKey: XDSHEGQTOBRJLH-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154652123) is N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CCN(CC1CC(N)C1)C(C)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1.

What is the InChIKey of N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is XDSHEGQTOBRJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N8O3/c1-5-34(19-22-17-23(30)18-22)20(2)16-21-6-8-24(9-7-21)37-11-10-25(33-28(37)40)32-27(39)36-14-12-35(13-15-36)26(38)29(3,4)31/h6-11,20,22-23H,5,12-19,30-31H2,1-4H3,(H,32,33,39,40).

What are the key properties of N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(3-aminocyclobutyl)methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154652123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).