N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C29H42N8O3 — CID 155006552

About N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155006552) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 155006552
• Molecular Formula: C29H42N8O3
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.34
• IUPAC Name: N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)[C@@H]1C[C@H](N)C2CC1C2
• InChI: InChI=1S/C29H42N8O3/c1-4-34(24-17-23(30)20-15-21(24)16-20)18-19-5-7-22(8-6-19)37-10-9-25(33-28(37)40)32-27(39)36-13-11-35(12-14-36)26(38)29(2,3)31/h5-10,20-21,23-24H,4,11-18,30-31H2,1-3H3,(H,32,33,39,40)/t20?,21?,23-,24+/m0/s1
• InChIKey: XQRAQUXCYAOBLH-BRLSKQCNSA-N
• XLogP: 1.59
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155006552) is N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)[C@@H]1C[C@H](N)C2CC1C2.

What is the InChIKey of N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is XQRAQUXCYAOBLH-BRLSKQCNSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-4-34(24-17-23(30)20-15-21(24)16-20)18-19-5-7-22(8-6-19)37-10-9-25(33-28(37)40)32-27(39)36-13-11-35(12-14-36)26(38)29(2,3)31/h5-10,20-21,23-24H,4,11-18,30-31H2,1-3H3,(H,32,33,39,40)/t20?,21?,23-,24+/m0/s1.

What are the key properties of N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 550.71 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[[(2R,4S)-4-amino-2-bicyclo[3.1.1]heptanyl]-ethylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155006552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).