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

C25H38N8O3 — CID 168971146

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

N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 168971146) has the molecular formula C25H38N8O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 168971146
• Molecular Formula: C25H38N8O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.31
• IUPAC Name: N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(C3=CCC(CN4CC5C(N)C5C4)CC3)c(=O)n2)CC1
• InChI: InChI=1S/C25H38N8O3/c1-25(2,27)22(34)31-9-11-32(12-10-31)23(35)28-20-7-8-33(24(36)29-20)17-5-3-16(4-6-17)13-30-14-18-19(15-30)21(18)26/h5,7-8,16,18-19,21H,3-4,6,9-15,26-27H2,1-2H3,(H,28,29,35,36)
• InChIKey: HONRRMOIJBIWMK-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 168971146) is N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(C3=CCC(CN4CC5C(N)C5C4)CC3)c(=O)n2)CC1.

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

The InChIKey is HONRRMOIJBIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O3/c1-25(2,27)22(34)31-9-11-32(12-10-31)23(35)28-20-7-8-33(24(36)29-20)17-5-3-16(4-6-17)13-30-14-18-19(15-30)21(18)26/h5,7-8,16,18-19,21H,3-4,6,9-15,26-27H2,1-2H3,(H,28,29,35,36).

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

N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 168971146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).