6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one

C25H26N8O3 — CID 172832172

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one (PubChem CID 172832172) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
• PubChem CID: 172832172
• Molecular Formula: C25H26N8O3
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.21
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
• SMILES: Cc1nnc(-c2cnc(Nc3ccc4c(=O)[nH]n(C(C)C)c4c3)nc2N[C@H](CO)c2ccccc2)o1
• InChI: InChI=1S/C25H26N8O3/c1-14(2)33-21-11-17(9-10-18(21)23(35)32-33)27-25-26-12-19(24-31-30-15(3)36-24)22(29-25)28-20(13-34)16-7-5-4-6-8-16/h4-12,14,20,34H,13H2,1-3H3,(H,32,35)(H2,26,27,28,29)/t20-/m1/s1
• InChIKey: VQUCNQYDRXAHFZ-HXUWFJFHSA-N
• XLogP: 3.95
• TPSA: 146.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one?

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one (CID 172832172) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one.

What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one?

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one is Cc1nnc(-c2cnc(Nc3ccc4c(=O)[nH]n(C(C)C)c4c3)nc2N[C@H](CO)c2ccccc2)o1.

What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one?

The InChIKey is VQUCNQYDRXAHFZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-14(2)33-21-11-17(9-10-18(21)23(35)32-33)27-25-26-12-19(24-31-30-15(3)36-24)22(29-25)28-20(13-34)16-7-5-4-6-8-16/h4-12,14,20,34H,13H2,1-3H3,(H,32,35)(H2,26,27,28,29)/t20-/m1/s1.

What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one?

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one has a molecular weight of 486.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one is sourced from PubChem (CID 172832172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).