N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide

C27H37N7O4 — CID 154650934

About N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154650934) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154650934
• Molecular Formula: C27H37N7O4
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.29
• IUPAC Name: N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CC5CC(N)(C5)C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C27H37N7O4/c1-19(17-35)24(36)32-10-12-33(13-11-32)25(37)29-23-7-9-34(26(38)30-23)22-4-2-20(3-5-22)6-8-31-16-21-14-27(28,15-21)18-31/h2-5,7,9,19,21,35H,6,8,10-18,28H2,1H3,(H,29,30,37,38)
• InChIKey: JHTZJZJFCRZQCM-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 137.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	0.50
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[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide (CID 154650934) is N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide is CC(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CC5CC(N)(C5)C4)cc3)c(=O)n2)CC1.

What is the InChIKey of N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is JHTZJZJFCRZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-19(17-35)24(36)32-10-12-33(13-11-32)25(37)29-23-7-9-34(26(38)30-23)22-4-2-20(3-5-22)6-8-31-16-21-14-27(28,15-21)18-31/h2-5,7,9,19,21,35H,6,8,10-18,28H2,1H3,(H,29,30,37,38).

What are the key properties of N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-(1-amino-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 0.50, 7 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[3.1.1]heptan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(3-hydroxy-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).