5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

C30H35N9O3 — CID 175561298

About 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one

5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (PubChem CID 175561298) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
• PubChem CID: 175561298
• Molecular Formula: C30H35N9O3
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.29
• IUPAC Name: 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one
• SMILES: CN1CCN(Cc2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)NC5=O)nc3NC(CO)c3ccccc3)o2)CC1
• InChI: InChI=1S/C30H35N9O3/c1-30(2)23-15-20(9-10-21(23)27(41)35-30)32-29-31-16-22(26(34-29)33-24(18-40)19-7-5-4-6-8-19)28-37-36-25(42-28)17-39-13-11-38(3)12-14-39/h4-10,15-16,24,40H,11-14,17-18H2,1-3H3,(H,35,41)(H2,31,32,33,34)
• InChIKey: TXTPIMQZOJTGPO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 144.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The IUPAC name of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one (CID 175561298) is 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-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-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The canonical SMILES for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one is CN1CCN(Cc2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)NC5=O)nc3NC(CO)c3ccccc3)o2)CC1.

What is the InChIKey of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

The InChIKey is TXTPIMQZOJTGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-30(2)23-15-20(9-10-21(23)27(41)35-30)32-29-31-16-22(26(34-29)33-24(18-40)19-7-5-4-6-8-19)28-37-36-25(42-28)17-39-13-11-38(3)12-14-39/h4-10,15-16,24,40H,11-14,17-18H2,1-3H3,(H,35,41)(H2,31,32,33,34).

What are the key properties of 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one?

5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 569.67 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 175561298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).