3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

C17H21N5O2 — CID 165396479

About 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid

3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (PubChem CID 165396479) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
• PubChem CID: 165396479
• Molecular Formula: C17H21N5O2
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.17
• IUPAC Name: 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid
• SMILES: C[C@H]1CCN1c1nc2c(c(-c3cnn(CCC(=O)O)c3)n1)CCC2
• InChI: InChI=1S/C17H21N5O2/c1-11-5-8-22(11)17-19-14-4-2-3-13(14)16(20-17)12-9-18-21(10-12)7-6-15(23)24/h9-11H,2-8H2,1H3,(H,23,24)/t11-/m0/s1
• InChIKey: YZDNIHYGBXBACL-NSHDSACASA-N
• XLogP: 1.90
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid (CID 165396479) is 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is C[C@H]1CCN1c1nc2c(c(-c3cnn(CCC(=O)O)c3)n1)CCC2.

What is the InChIKey of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

The InChIKey is YZDNIHYGBXBACL-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-5-8-22(11)17-19-14-4-2-3-13(14)16(20-17)12-9-18-21(10-12)7-6-15(23)24/h9-11H,2-8H2,1H3,(H,23,24)/t11-/m0/s1.

What are the key properties of 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid?

3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 327.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 165396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).