(2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide

C22H19Cl2N7O3 — CID 67184912

About (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide

(2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide (PubChem CID 67184912) has the molecular formula C22H19Cl2N7O3 and a molecular weight of 500.35 g/mol. Its IUPAC name is (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide
• PubChem CID: 67184912
• Molecular Formula: C22H19Cl2N7O3
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.09
• IUPAC Name: (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide
• SMILES: O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1nc(-c2c(Cl)cccc2Cl)nc2[nH]ncc12
• InChI: InChI=1S/C22H19Cl2N7O3/c23-14-4-3-5-15(24)18(14)20-28-19-13(8-26-30-19)22(29-20)34-16(11-31-9-12(32)10-31)21(33)27-17-6-1-2-7-25-17/h1-8,12,16,32H,9-11H2,(H,25,27,33)(H,26,28,29,30)/t16-/m0/s1
• InChIKey: VUASZIGVPFFAKM-INIZCTEOSA-N
• XLogP: 2.78
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide?

The IUPAC name of (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide (CID 67184912) is (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide is O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1nc(-c2c(Cl)cccc2Cl)nc2[nH]ncc12.

What is the InChIKey of (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide?

The InChIKey is VUASZIGVPFFAKM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19Cl2N7O3/c23-14-4-3-5-15(24)18(14)20-28-19-13(8-26-30-19)22(29-20)34-16(11-31-9-12(32)10-31)21(33)27-17-6-1-2-7-25-17/h1-8,12,16,32H,9-11H2,(H,25,27,33)(H,26,28,29,30)/t16-/m0/s1.

What are the key properties of (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide?

(2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide has a molecular weight of 500.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(2,6-dichlorophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]-3-(3-hydroxyazetidin-1-yl)-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 67184912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).