N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C27H40ClFN8O3 — CID 154651507

About N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154651507) has the molecular formula C27H40ClFN8O3 and a molecular weight of 579.12 g/mol. Its IUPAC name is N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154651507
• Molecular Formula: C27H40ClFN8O3
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.29
• IUPAC Name: N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCCC(N)CC4)c(F)c3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C27H39FN8O3.ClH/c1-27(2,30)24(37)34-14-16-35(17-15-34)25(38)31-23-9-13-36(26(39)32-23)21-6-5-19(22(28)18-21)7-11-33-10-3-4-20(29)8-12-33;/h5-6,9,13,18,20H,3-4,7-8,10-12,14-17,29-30H2,1-2H3,(H,31,32,38,39);1H
• InChIKey: ZROSUUXKSRMTAW-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154651507) is N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCCC(N)CC4)c(F)c3)c(=O)n2)CC1.Cl.

What is the InChIKey of N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is ZROSUUXKSRMTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN8O3.ClH/c1-27(2,30)24(37)34-14-16-35(17-15-34)25(38)31-23-9-13-36(26(39)32-23)21-6-5-19(22(28)18-21)7-11-33-10-3-4-20(29)8-12-33;/h5-6,9,13,18,20H,3-4,7-8,10-12,14-17,29-30H2,1-2H3,(H,31,32,38,39);1H.

What are the key properties of N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 579.12 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154651507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).