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

C27H38ClF3N8O4 — CID 154651866

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

N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154651866) has the molecular formula C27H38ClF3N8O4 and a molecular weight of 631.10 g/mol. Its IUPAC name is N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154651866
• Molecular Formula: C27H38ClF3N8O4
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CNC4CCC(N)CC4)c(OC(F)(F)F)c3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C27H37F3N8O4.ClH/c1-26(2,32)23(39)36-11-13-37(14-12-36)24(40)34-22-9-10-38(25(41)35-22)20-8-3-17(21(15-20)42-27(28,29)30)16-33-19-6-4-18(31)5-7-19;/h3,8-10,15,18-19,33H,4-7,11-14,16,31-32H2,1-2H3,(H,34,35,40,41);1H
• InChIKey: DCGJSFJYNVDKPO-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 160.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154651866) is N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CNC4CCC(N)CC4)c(OC(F)(F)F)c3)c(=O)n2)CC1.Cl.

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

The InChIKey is DCGJSFJYNVDKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N8O4.ClH/c1-26(2,32)23(39)36-11-13-37(14-12-36)24(40)34-22-9-10-38(25(41)35-22)20-8-3-17(21(15-20)42-27(28,29)30)16-33-19-6-4-18(31)5-7-19;/h3,8-10,15,18-19,33H,4-7,11-14,16,31-32H2,1-2H3,(H,34,35,40,41);1H.

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

N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 631.10 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154651866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).