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

C26H36N8O4 — CID 154650875

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

N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide (PubChem CID 154650875) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide
• PubChem CID: 154650875
• Molecular Formula: C26H36N8O4
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.29
• IUPAC Name: N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide
• SMILES: C[C@](N)(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CCN4CC5C(N)C5C4)c3)c(=O)n2)CC1
• InChI: InChI=1S/C26H36N8O4/c1-26(28,16-35)23(36)32-9-11-33(12-10-32)24(37)29-21-6-8-34(25(38)30-21)18-4-2-3-17(13-18)5-7-31-14-19-20(15-31)22(19)27/h2-4,6,8,13,19-20,22,35H,5,7,9-12,14-16,27-28H2,1H3,(H,29,30,37,38)/t19?,20?,22?,26-/m0/s1
• InChIKey: OMWQLUPOSNTCDA-JNCCZOJWSA-N
• XLogP: -0.95
• TPSA: 163.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide (CID 154650875) is N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide is C[C@](N)(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3cccc(CCN4CC5C(N)C5C4)c3)c(=O)n2)CC1.

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

The InChIKey is OMWQLUPOSNTCDA-JNCCZOJWSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-26(28,16-35)23(36)32-9-11-33(12-10-32)24(37)29-21-6-8-34(25(38)30-21)18-4-2-3-17(13-18)5-7-31-14-19-20(15-31)22(19)27/h2-4,6,8,13,19-20,22,35H,5,7,9-12,14-16,27-28H2,1H3,(H,29,30,37,38)/t19?,20?,22?,26-/m0/s1.

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

N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide has a molecular weight of 524.63 g/mol, XLogP of -0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 154650875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).