1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide

C27H40N8O3 — CID 154650211

About 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide

1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide (PubChem CID 154650211) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide.

Molecular Properties

• Compound Name: 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
• PubChem CID: 154650211
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
• SMILES: CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CCN4CC5(CCC5N)C4)cc3)c(=O)n2)CC1.NC=O
• InChI: InChI=1S/C26H37N7O2.CH3NO/c1-25(2,28)23(34)32-15-13-31(14-16-32)22-9-12-33(24(35)29-22)20-5-3-19(4-6-20)8-11-30-17-26(18-30)10-7-21(26)27;2-1-3/h3-6,9,12,21H,7-8,10-11,13-18,27-28H2,1-2H3;1H,(H2,2,3)
• InChIKey: QSGKPIFVCDRXBB-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide?

The IUPAC name of 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide (CID 154650211) is 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide.

What is the SMILES notation for 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide?

The canonical SMILES for 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide is CC(C)(N)C(=O)N1CCN(c2ccn(-c3ccc(CCN4CC5(CCC5N)C4)cc3)c(=O)n2)CC1.NC=O.

What is the InChIKey of 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide?

The InChIKey is QSGKPIFVCDRXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2.CH3NO/c1-25(2,28)23(34)32-15-13-31(14-16-32)22-9-12-33(24(35)29-22)20-5-3-19(4-6-20)8-11-30-17-26(18-30)10-7-21(26)27;2-1-3/h3-6,9,12,21H,7-8,10-11,13-18,27-28H2,1-2H3;1H,(H2,2,3).

What are the key properties of 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide?

1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide has a molecular weight of 524.67 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide is sourced from PubChem (CID 154650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).