N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C31H46N8O3 — CID 175862960

About N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 175862960) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 175862960
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• IUPAC Name: N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CC2C(CN)C2C1
• InChI: InChI=1S/C31H46N8O3/c1-20(2)15-23(38-18-25-24(17-32)26(25)19-38)16-21-5-7-22(8-6-21)39-10-9-27(35-30(39)42)34-29(41)37-13-11-36(12-14-37)28(40)31(3,4)33/h5-10,20,23-26H,11-19,32-33H2,1-4H3,(H,34,35,41,42)
• InChIKey: DTHFNTDQUOYWBO-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 175862960) is N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N1CC2C(CN)C2C1.

What is the InChIKey of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is DTHFNTDQUOYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-20(2)15-23(38-18-25-24(17-32)26(25)19-38)16-21-5-7-22(8-6-21)39-10-9-27(35-30(39)42)34-29(41)37-13-11-36(12-14-37)28(40)31(3,4)33/h5-10,20,23-26H,11-19,32-33H2,1-4H3,(H,34,35,41,42).

What are the key properties of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 1.74, 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-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 175862960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).