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

C27H41ClN8O3 — CID 154651978

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

N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154651978) has the molecular formula C27H41ClN8O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154651978
• Molecular Formula: C27H41ClN8O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]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(CCN4CCC[C@@H](N)CC4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C27H40N8O3.ClH/c1-27(2,29)24(36)33-16-18-34(19-17-33)25(37)30-23-11-15-35(26(38)31-23)22-7-5-20(6-8-22)9-13-32-12-3-4-21(28)10-14-32;/h5-8,11,15,21H,3-4,9-10,12-14,16-19,28-29H2,1-2H3,(H,30,31,37,38);1H/t21-;/m1./s1
• InChIKey: RPMQMWRGLHWPDQ-ZMBIFBSDSA-N
• XLogP: 1.42
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154651978) is N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]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(CCN4CCC[C@@H](N)CC4)cc3)c(=O)n2)CC1.Cl.

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

The InChIKey is RPMQMWRGLHWPDQ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C27H40N8O3.ClH/c1-27(2,29)24(36)33-16-18-34(19-17-33)25(37)30-23-11-15-35(26(38)31-23)22-7-5-20(6-8-22)9-13-32-12-3-4-21(28)10-14-32;/h5-8,11,15,21H,3-4,9-10,12-14,16-19,28-29H2,1-2H3,(H,30,31,37,38);1H/t21-;/m1./s1.

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

N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 561.13 g/mol, XLogP of 1.42, 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-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154651978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).