4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C28H39F3N8O5 — CID 154997603

About 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154997603) has the molecular formula C28H39F3N8O5 and a molecular weight of 624.67 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 154997603
• Molecular Formula: C28H39F3N8O5
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.30
• IUPAC Name: 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCC[C@H](N)C4)cc3)c(=O)n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H38N8O3.C2HF3O2/c1-26(2,28)23(35)32-14-16-33(17-15-32)24(36)29-22-10-13-34(25(37)30-22)21-7-5-19(6-8-21)9-12-31-11-3-4-20(27)18-31;3-2(4,5)1(6)7/h5-8,10,13,20H,3-4,9,11-12,14-18,27-28H2,1-2H3,(H,29,30,36,37);(H,6,7)/t20-;/m0./s1
• InChIKey: FPXRGBRQOJJLJT-BDQAORGHSA-N
• XLogP: 1.24
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 154997603) is 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCC[C@H](N)C4)cc3)c(=O)n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FPXRGBRQOJJLJT-BDQAORGHSA-N. The full InChI is InChI=1S/C26H38N8O3.C2HF3O2/c1-26(2,28)23(35)32-14-16-33(17-15-32)24(36)29-22-10-13-34(25(37)30-22)21-7-5-19(6-8-21)9-12-31-11-3-4-20(27)18-31;3-2(4,5)1(6)7/h5-8,10,13,20H,3-4,9,11-12,14-18,27-28H2,1-2H3,(H,29,30,36,37);(H,6,7)/t20-;/m0./s1.

What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.67 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-methylpropanoyl)-N-[1-[4-[2-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154997603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).