4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one

C30H42F3N7O2 — CID 155006458

About 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one (PubChem CID 155006458) has the molecular formula C30H42F3N7O2 and a molecular weight of 589.71 g/mol. Its IUPAC name is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one
• PubChem CID: 155006458
• Molecular Formula: C30H42F3N7O2
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.34
• IUPAC Name: 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one
• SMILES: CC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N(CC(F)(F)F)C1CC2(CC(N)C2)C1
• InChI: InChI=1S/C30H42F3N7O2/c1-20(40(19-30(31,32)33)24-17-29(18-24)15-22(34)16-29)14-21-4-6-23(7-5-21)39-9-8-25(36-27(39)42)37-10-12-38(13-11-37)26(41)28(2,3)35/h4-9,20,22,24H,10-19,34-35H2,1-3H3
• InChIKey: OMLPAZPBDBJUSE-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 113.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one?

The IUPAC name of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one (CID 155006458) is 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one.

What is the SMILES notation for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one?

The canonical SMILES for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one is CC(Cc1ccc(-n2ccc(N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N(CC(F)(F)F)C1CC2(CC(N)C2)C1.

What is the InChIKey of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one?

The InChIKey is OMLPAZPBDBJUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N7O2/c1-20(40(19-30(31,32)33)24-17-29(18-24)15-22(34)16-29)14-21-4-6-23(7-5-21)39-9-8-25(36-27(39)42)37-10-12-38(13-11-37)26(41)28(2,3)35/h4-9,20,22,24H,10-19,34-35H2,1-3H3.

What are the key properties of 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one?

4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one has a molecular weight of 589.71 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-1-[4-[2-[(6-aminospiro[3.3]heptan-2-yl)-(2,2,2-trifluoroethyl)amino]propyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 155006458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).