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

C29H27N9O3 — CID 172837637

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one (PubChem CID 172837637) has the molecular formula C29H27N9O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
• PubChem CID: 172837637
• Molecular Formula: C29H27N9O3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.22
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one
• SMILES: CC(C)n1[nH]c(=O)c2ccc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C29H27N9O3/c1-17(2)38-24-13-20(10-11-21(24)27(40)36-38)32-29-31-15-22(28-34-25(37-41-28)19-9-6-12-30-14-19)26(35-29)33-23(16-39)18-7-4-3-5-8-18/h3-15,17,23,39H,16H2,1-2H3,(H,36,40)(H2,31,32,33,35)/t23-/m1/s1
• InChIKey: WJFWDLINHCGBNK-HSZRJFAPSA-N
• XLogP: 4.70
• TPSA: 159.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one (CID 172837637) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one is CC(C)n1[nH]c(=O)c2ccc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)cc21.

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

The InChIKey is WJFWDLINHCGBNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27N9O3/c1-17(2)38-24-13-20(10-11-21(24)27(40)36-38)32-29-31-15-22(28-34-25(37-41-28)19-9-6-12-30-14-19)26(35-29)33-23(16-39)18-7-4-3-5-8-18/h3-15,17,23,39H,16H2,1-2H3,(H,36,40)(H2,31,32,33,35)/t23-/m1/s1.

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one has a molecular weight of 549.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-1-propan-2-yl-2H-indazol-3-one is sourced from PubChem (CID 172837637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).