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

C26H36N8O3 — CID 154650329

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

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 (PubChem CID 154650329) has the molecular formula C26H36N8O3 and a molecular weight of 508.63 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.

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
• PubChem CID: 154650329
• Molecular Formula: C26H36N8O3
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.29
• 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
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@H](N)C5(CC5)C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C26H36N8O3/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)/t20-/m0/s1
• InChIKey: ANIOACPVNFGZCN-FQEVSTJZSA-N
• XLogP: 0.57
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	0.57
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?

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 (CID 154650329) 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.

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?

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 is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@H](N)C5(CC5)C4)cc3)c(=O)n2)CC1.

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?

The InChIKey is ANIOACPVNFGZCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N8O3/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)/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?

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 has a molecular weight of 508.63 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 154650329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).