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

C32H40BrN5O3 — CID 161155006

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

4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 161155006) has the molecular formula C32H40BrN5O3 and a molecular weight of 622.61 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]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-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 161155006
• Molecular Formula: C32H40BrN5O3
• Molecular Weight: 622.61 g/mol
• Exact Mass: 621.23
• IUPAC Name: 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: COc1cc(C2CCCN(CC(C)(C)O)C2)ccc1Nc1ncc(Br)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C32H40BrN5O3/c1-31(2,40)19-38-15-7-9-22(18-38)21-12-14-25(27(16-21)41-5)37-30-34-17-23(33)24(36-30)13-11-20-8-6-10-26-28(20)32(3,4)29(39)35-26/h6,8,10,12,14,16-17,22,40H,7,9,11,13,15,18-19H2,1-5H3,(H,35,39)(H,34,36,37)
• InChIKey: UPEJGIQJLDNDRY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]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-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 161155006) is 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]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-3-yl]-2-methoxyanilino]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-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is COc1cc(C2CCCN(CC(C)(C)O)C2)ccc1Nc1ncc(Br)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.

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

The InChIKey is UPEJGIQJLDNDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN5O3/c1-31(2,40)19-38-15-7-9-22(18-38)21-12-14-25(27(16-21)41-5)37-30-34-17-23(33)24(36-30)13-11-20-8-6-10-26-28(20)32(3,4)29(39)35-26/h6,8,10,12,14,16-17,22,40H,7,9,11,13,15,18-19H2,1-5H3,(H,35,39)(H,34,36,37).

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

4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 622.61 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-bromo-2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 161155006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).