5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C29H30N6O4 — CID 142587242

About 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 142587242) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 142587242
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CC(C)(O)c1ccccc1CNc1nc(Nc2ccc3c(c2)C(C)(C)OC3=O)ncc1-c1nc(C2CC2)no1
• InChI: InChI=1S/C29H30N6O4/c1-28(2,37)21-8-6-5-7-17(21)14-30-24-20(25-33-23(35-39-25)16-9-10-16)15-31-27(34-24)32-18-11-12-19-22(13-18)29(3,4)38-26(19)36/h5-8,11-13,15-16,37H,9-10,14H2,1-4H3,(H2,30,31,32,34)
• InChIKey: DHMUJZGINJTRCL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 135.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The IUPAC name of 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 142587242) is 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The canonical SMILES for 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CC(C)(O)c1ccccc1CNc1nc(Nc2ccc3c(c2)C(C)(C)OC3=O)ncc1-c1nc(C2CC2)no1.

What is the InChIKey of 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The InChIKey is DHMUJZGINJTRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-28(2,37)21-8-6-5-7-17(21)14-30-24-20(25-33-23(35-39-25)16-9-10-16)15-31-27(34-24)32-18-11-12-19-22(13-18)29(3,4)38-26(19)36/h5-8,11-13,15-16,37H,9-10,14H2,1-4H3,(H2,30,31,32,34).

What are the key properties of 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 526.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-[[2-(2-hydroxypropan-2-yl)phenyl]methylamino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 142587242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).