N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C30H47ClN8O3 — CID 154652196

About N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154652196) has the molecular formula C30H47ClN8O3 and a molecular weight of 603.21 g/mol. Its IUPAC name is N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154652196
• Molecular Formula: C30H47ClN8O3
• Molecular Weight: 603.21 g/mol
• Exact Mass: 602.35
• IUPAC Name: N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N(C)C[C@H]1CCC[C@H](N)C1.Cl
• InChI: InChI=1S/C30H46N8O3.ClH/c1-21(35(4)20-23-6-5-7-24(31)19-23)18-22-8-10-25(11-9-22)38-13-12-26(34-29(38)41)33-28(40)37-16-14-36(15-17-37)27(39)30(2,3)32;/h8-13,21,23-24H,5-7,14-20,31-32H2,1-4H3,(H,33,34,40,41);1H/t21?,23-,24-;/m0./s1
• InChIKey: DVQKJHMPNRZSPQ-BSVITZSKSA-N
• XLogP: 2.45
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.21
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154652196) is N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1)N(C)C[C@H]1CCC[C@H](N)C1.Cl.

What is the InChIKey of N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is DVQKJHMPNRZSPQ-BSVITZSKSA-N. The full InChI is InChI=1S/C30H46N8O3.ClH/c1-21(35(4)20-23-6-5-7-24(31)19-23)18-22-8-10-25(11-9-22)38-13-12-26(34-29(38)41)33-28(40)37-16-14-36(15-17-37)27(39)30(2,3)32;/h8-13,21,23-24H,5-7,14-20,31-32H2,1-4H3,(H,33,34,40,41);1H/t21?,23-,24-;/m0./s1.

What are the key properties of N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 603.21 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[[(1S,3S)-3-aminocyclohexyl]methyl-methylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154652196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).