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

C33H42ClN5O2 — CID 161382151

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

4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 161382151) has the molecular formula C33H42ClN5O2 and a molecular weight of 576.19 g/mol. Its IUPAC name is 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• PubChem CID: 161382151
• Molecular Formula: C33H42ClN5O2
• Molecular Weight: 576.19 g/mol
• Exact Mass: 575.30
• IUPAC Name: 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
• SMILES: CCc1cc(C2CCN(CC(C)(C)O)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
• InChI: InChI=1S/C33H42ClN5O2/c1-6-21-18-24(22-14-16-39(17-15-22)20-32(2,3)41)11-12-26(21)37-31-35-19-25(34)27(38-31)13-10-23-8-7-9-28-29(23)33(4,5)30(40)36-28/h7-9,11-12,18-19,22,41H,6,10,13-17,20H2,1-5H3,(H,36,40)(H,35,37,38)
• InChIKey: VRWAACZVGRFTPA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.19
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 161382151) is 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

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

The canonical SMILES for 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is CCc1cc(C2CCN(CC(C)(C)O)CC2)ccc1Nc1ncc(Cl)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.

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

The InChIKey is VRWAACZVGRFTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O2/c1-6-21-18-24(22-14-16-39(17-15-22)20-32(2,3)41)11-12-26(21)37-31-35-19-25(34)27(38-31)13-10-23-8-7-9-28-29(23)33(4,5)30(40)36-28/h7-9,11-12,18-19,22,41H,6,10,13-17,20H2,1-5H3,(H,36,40)(H,35,37,38).

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

4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 576.19 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-2-[2-ethyl-4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 161382151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).