2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol

C29H36N8O3 — CID 123699136

About 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol

2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol (PubChem CID 123699136) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol
• PubChem CID: 123699136
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol
• SMILES: C=C(C)c1ncc(-c2ccc(C(C)(c3noc(-c4cnn(CC(O)NC5CCOCC5)c4)n3)C(C)C)cn2)cn1
• InChI: InChI=1S/C29H36N8O3/c1-18(2)26-31-12-20(13-32-26)24-7-6-22(15-30-24)29(5,19(3)4)28-35-27(40-36-28)21-14-33-37(16-21)17-25(38)34-23-8-10-39-11-9-23/h6-7,12-16,19,23,25,34,38H,1,8-11,17H2,2-5H3
• InChIKey: RWDPGSOQGVIQOS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 136.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol?

The IUPAC name of 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol (CID 123699136) is 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol.

What is the SMILES notation for 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol?

The canonical SMILES for 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol is C=C(C)c1ncc(-c2ccc(C(C)(c3noc(-c4cnn(CC(O)NC5CCOCC5)c4)n3)C(C)C)cn2)cn1.

What is the InChIKey of 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol?

The InChIKey is RWDPGSOQGVIQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-18(2)26-31-12-20(13-32-26)24-7-6-22(15-30-24)29(5,19(3)4)28-35-27(40-36-28)21-14-33-37(16-21)17-25(38)34-23-8-10-39-11-9-23/h6-7,12-16,19,23,25,34,38H,1,8-11,17H2,2-5H3.

What are the key properties of 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol?

2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol has a molecular weight of 544.66 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-methyl-2-[6-(2-prop-1-en-2-ylpyrimidin-5-yl)-3-pyridinyl]butan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(oxan-4-ylamino)ethanol is sourced from PubChem (CID 123699136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).