4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

C32H40BrN5O2 — CID 159083997

About 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 159083997) has the molecular formula C32H40BrN5O2 and a molecular weight of 606.61 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 159083997
• Molecular Formula: C32H40BrN5O2
• Molecular Weight: 606.61 g/mol
• Exact Mass: 605.24
• IUPAC Name: 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: Cc1cc(Nc2ncc(Br)c(CCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc1C1CCN(CC(C)(C)O)CC1
• InChI: InChI=1S/C32H40BrN5O2/c1-20-17-23(10-11-24(20)21-13-15-38(16-14-21)19-31(2,3)40)35-30-34-18-25(33)26(37-30)12-9-22-7-6-8-27-28(22)32(4,5)29(39)36-27/h6-8,10-11,17-18,21,40H,9,12-16,19H2,1-5H3,(H,36,39)(H,34,35,37)
• InChIKey: KBFBQCDPRCYNMY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The IUPAC name of 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 159083997) is 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

What is the SMILES notation for 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The canonical SMILES for 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is Cc1cc(Nc2ncc(Br)c(CCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc1C1CCN(CC(C)(C)O)CC1.

What is the InChIKey of 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

The InChIKey is KBFBQCDPRCYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN5O2/c1-20-17-23(10-11-24(20)21-13-15-38(16-14-21)19-31(2,3)40)35-30-34-18-25(33)26(37-30)12-9-22-7-6-8-27-28(22)32(4,5)29(39)36-27/h6-8,10-11,17-18,21,40H,9,12-16,19H2,1-5H3,(H,36,39)(H,34,35,37).

What are the key properties of 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?

4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 606.61 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]-3-methylanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 159083997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).