N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride

C28H43ClN8O3 — CID 162716187

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

N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 162716187) has the molecular formula C28H43ClN8O3 and a molecular weight of 575.16 g/mol. Its IUPAC name is N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 162716187
• Molecular Formula: C28H43ClN8O3
• Molecular Weight: 575.16 g/mol
• Exact Mass: 574.31
• IUPAC Name: N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)[C@H](N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCCC(N)CC4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C28H42N8O3.ClH/c1-20(2)25(30)26(37)34-16-18-35(19-17-34)27(38)31-24-11-15-36(28(39)32-24)23-7-5-21(6-8-23)9-13-33-12-3-4-22(29)10-14-33;/h5-8,11,15,20,22,25H,3-4,9-10,12-14,16-19,29-30H2,1-2H3,(H,31,32,38,39);1H/t22?,25-;/m0./s1
• InChIKey: QGWFLMUHWYRHMI-KGUXELJJSA-N
• XLogP: 1.67
• 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	575.16
LogP ≤ 5	1.67
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]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride (CID 162716187) is N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride is CC(C)[C@H](N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCCC(N)CC4)cc3)c(=O)n2)CC1.Cl.

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

The InChIKey is QGWFLMUHWYRHMI-KGUXELJJSA-N. The full InChI is InChI=1S/C28H42N8O3.ClH/c1-20(2)25(30)26(37)34-16-18-35(19-17-34)27(38)31-24-11-15-36(28(39)32-24)23-7-5-21(6-8-23)9-13-33-12-3-4-22(29)10-14-33;/h5-8,11,15,20,22,25H,3-4,9-10,12-14,16-19,29-30H2,1-2H3,(H,31,32,38,39);1H/t22?,25-;/m0./s1.

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

N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 575.16 g/mol, XLogP of 1.67, 7 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]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162716187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).