N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C21H28N8O3 — CID 155008500

About N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155008500) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 155008500
• Molecular Formula: C21H28N8O3
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.23
• IUPAC Name: N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: NC1CN(C(=O)[C@@H](N)Cc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1
• InChI: InChI=1S/C21H28N8O3/c22-15-12-28(13-15)19(30)17(23)11-14-1-3-16(4-2-14)29-8-5-18(26-21(29)32)25-20(31)27-9-6-24-7-10-27/h1-5,8,15,17,24H,6-7,9-13,22-23H2,(H,25,26,31,32)/t17-/m0/s1
• InChIKey: DFMCBLPMFWCBGH-KRWDZBQOSA-N
• XLogP: -1.29
• TPSA: 151.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 155008500) is N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NC1CN(C(=O)[C@@H](N)Cc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1.

What is the InChIKey of N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is DFMCBLPMFWCBGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N8O3/c22-15-12-28(13-15)19(30)17(23)11-14-1-3-16(4-2-14)29-8-5-18(26-21(29)32)25-20(31)27-9-6-24-7-10-27/h1-5,8,15,17,24H,6-7,9-13,22-23H2,(H,25,26,31,32)/t17-/m0/s1.

What are the key properties of N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 440.51 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(2S)-2-amino-3-(3-aminoazetidin-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155008500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).