5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

C24H22FN7O3 — CID 171378835

About 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 171378835) has the molecular formula C24H22FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
• PubChem CID: 171378835
• Molecular Formula: C24H22FN7O3
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.19
• IUPAC Name: 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
• SMILES: [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1ccc(F)cc1
• InChI: InChI=1S/C24H22FN7O3/c1-24(2)18-9-15(7-8-16(18)21(34)31-24)28-23-26-10-17(22-32-27-12-35-22)20(30-23)29-19(11-33)13-3-5-14(25)6-4-13/h3-10,12,19,33H,11H2,1-2H3,(H,31,34)(H2,26,28,29,30)/t19-/m1/s1/i11D2
• InChIKey: RWTXXGPUNDKBLW-OMVVLXAOSA-N
• XLogP: 3.53
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The IUPAC name of 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (CID 171378835) is 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one.

What is the SMILES notation for 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The canonical SMILES for 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one is [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(c2)C(C)(C)NC3=O)ncc1-c1nnco1)c1ccc(F)cc1.

What is the InChIKey of 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The InChIKey is RWTXXGPUNDKBLW-OMVVLXAOSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-24(2)18-9-15(7-8-16(18)21(34)31-24)28-23-26-10-17(22-32-27-12-35-22)20(30-23)29-19(11-33)13-3-5-14(25)6-4-13/h3-10,12,19,33H,11H2,1-2H3,(H,31,34)(H2,26,28,29,30)/t19-/m1/s1/i11D2.

What are the key properties of 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 477.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 171378835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).