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

C27H41ClN8O3 — CID 154997651

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

N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154997651) has the molecular formula C27H41ClN8O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154997651
• Molecular Formula: C27H41ClN8O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: CC1(N)CCCN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC1.Cl
• InChI: InChI=1S/C27H40N8O3.ClH/c1-26(2,28)23(36)33-15-17-34(18-16-33)24(37)30-22-9-13-35(25(38)31-22)21-7-5-20(6-8-21)19-32-12-4-10-27(3,29)11-14-32;/h5-9,13H,4,10-12,14-19,28-29H2,1-3H3,(H,30,31,37,38);1H
• InChIKey: JYAMETNFXYEXNN-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154997651) is N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CC1(N)CCCN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC1.Cl.

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

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

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

N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]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 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(4-amino-4-methylazepan-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154997651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).