4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C28H40N8O3 — CID 167383505

About 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 167383505) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 167383505
• Molecular Formula: C28H40N8O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.32
• IUPAC Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)NCC1[C@H]2CNC[C@@H]12
• InChI: InChI=1S/C28H40N8O3/c1-18(31-17-23-21-15-30-16-22(21)23)14-19-4-6-20(7-5-19)36-9-8-24(33-27(36)39)32-26(38)35-12-10-34(11-13-35)25(37)28(2,3)29/h4-9,18,21-23,30-31H,10-17,29H2,1-3H3,(H,32,33,38,39)/t18?,21-,22+,23?
• InChIKey: DKPDXQYGSWSLDV-FKANHJMESA-N
• XLogP: 0.63
• TPSA: 137.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 167383505) is 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)NCC1[C@H]2CNC[C@@H]12.

What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is DKPDXQYGSWSLDV-FKANHJMESA-N. The full InChI is InChI=1S/C28H40N8O3/c1-18(31-17-23-21-15-30-16-22(21)23)14-19-4-6-20(7-5-19)36-9-8-24(33-27(36)39)32-26(38)35-12-10-34(11-13-35)25(37)28(2,3)29/h4-9,18,21-23,30-31H,10-17,29H2,1-3H3,(H,32,33,38,39)/t18?,21-,22+,23?.

What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 536.68 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 167383505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).