5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

C30H33N7O4 — CID 162647142

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (PubChem CID 162647142) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• PubChem CID: 162647142
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
• SMILES: CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)o2)CC1
• InChI: InChI=1S/C30H33N7O4/c1-30(2)23-15-20(9-10-21(23)28(39)41-30)32-29-31-16-22(25(34-29)33-24(17-38)18-7-5-4-6-8-18)27-36-35-26(40-27)19-11-13-37(3)14-12-19/h4-10,15-16,19,24,38H,11-14,17H2,1-3H3,(H2,31,32,33,34)/t24-/m1/s1
• InChIKey: HZYIMGKDYXEJDM-XMMPIXPASA-N
• XLogP: 4.63
• TPSA: 138.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one (CID 162647142) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one.

What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)o2)CC1.

What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

The InChIKey is HZYIMGKDYXEJDM-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33N7O4/c1-30(2)23-15-20(9-10-21(23)28(39)41-30)32-29-31-16-22(25(34-29)33-24(17-38)18-7-5-4-6-8-18)27-36-35-26(40-27)19-11-13-37(3)14-12-19/h4-10,15-16,19,24,38H,11-14,17H2,1-3H3,(H2,31,32,33,34)/t24-/m1/s1.

What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one?

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one has a molecular weight of 555.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(1-methylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one is sourced from PubChem (CID 162647142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).