N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C28H41ClN8O3 — CID 154998499

About N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154998499) has the molecular formula C28H41ClN8O3 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154998499
• Molecular Formula: C28H41ClN8O3
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.30
• IUPAC Name: N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• SMILES: Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)ccc1CCN1CCC2CC2(N)C1.Cl
• InChI: InChI=1S/C28H40N8O3.ClH/c1-19-16-22(5-4-20(19)6-9-33-10-7-21-17-28(21,30)18-33)36-11-8-23(32-26(36)39)31-25(38)35-14-12-34(13-15-35)24(37)27(2,3)29;/h4-5,8,11,16,21H,6-7,9-10,12-15,17-18,29-30H2,1-3H3,(H,31,32,38,39);1H
• InChIKey: VFBZFIUKMCVRNI-UHFFFAOYSA-N
• XLogP: 1.34
• 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	573.14
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154998499) is N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is Cc1cc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)ccc1CCN1CCC2CC2(N)C1.Cl.

What is the InChIKey of N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is VFBZFIUKMCVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3.ClH/c1-19-16-22(5-4-20(19)6-9-33-10-7-21-17-28(21,30)18-33)36-11-8-23(32-26(36)39)31-25(38)35-14-12-34(13-15-35)24(37)27(2,3)29;/h4-5,8,11,16,21H,6-7,9-10,12-15,17-18,29-30H2,1-3H3,(H,31,32,38,39);1H.

What are the key properties of N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[2-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 573.14 g/mol, XLogP of 1.34, 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-(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)ethyl]-3-methylphenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154998499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).