N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C26H37ClN8O3 — CID 154998656

About N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 154998656) has the molecular formula C26H37ClN8O3 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154998656
• Molecular Formula: C26H37ClN8O3
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]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(CN4C[C@H](N)C5(CC5)C4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C26H36N8O3.ClH/c1-25(2,28)22(35)32-11-13-33(14-12-32)23(36)29-21-7-10-34(24(37)30-21)19-5-3-18(4-6-19)15-31-16-20(27)26(17-31)8-9-26;/h3-7,10,20H,8-9,11-17,27-28H2,1-2H3,(H,29,30,36,37);1H/t20-;/m0./s1
• InChIKey: SHZNUMAVCAKRLG-BDQAORGHSA-N
• XLogP: 0.99
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 154998656) is N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-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-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]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(CN4C[C@H](N)C5(CC5)C4)cc3)c(=O)n2)CC1.Cl.

What is the InChIKey of N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

The InChIKey is SHZNUMAVCAKRLG-BDQAORGHSA-N. The full InChI is InChI=1S/C26H36N8O3.ClH/c1-25(2,28)22(35)32-11-13-33(14-12-32)23(36)29-21-7-10-34(24(37)30-21)19-5-3-18(4-6-19)15-31-16-20(27)26(17-31)8-9-26;/h3-7,10,20H,8-9,11-17,27-28H2,1-2H3,(H,29,30,36,37);1H/t20-;/m0./s1.

What are the key properties of N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 545.09 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154998656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).