4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C29H33ClF3N7O3 — CID 138463210

About 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138463210) has the molecular formula C29H33ClF3N7O3 and a molecular weight of 620.08 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 138463210
• Molecular Formula: C29H33ClF3N7O3
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.23
• IUPAC Name: 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CN1CCN(CCOc2cccc(-c3noc(-c4cnn(CCC(C)(C)O)c4C(F)(F)F)c3-c3ncccn3)c2Cl)CC1
• InChI: InChI=1S/C29H33ClF3N7O3/c1-28(2,41)8-11-40-26(29(31,32)33)20(18-36-40)25-22(27-34-9-5-10-35-27)24(37-43-25)19-6-4-7-21(23(19)30)42-17-16-39-14-12-38(3)13-15-39/h4-7,9-10,18,41H,8,11-17H2,1-3H3
• InChIKey: ZQCLDGMXDQMEGB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 105.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138463210) is 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CN1CCN(CCOc2cccc(-c3noc(-c4cnn(CCC(C)(C)O)c4C(F)(F)F)c3-c3ncccn3)c2Cl)CC1.

What is the InChIKey of 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is ZQCLDGMXDQMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3/c1-28(2,41)8-11-40-26(29(31,32)33)20(18-36-40)25-22(27-34-9-5-10-35-27)24(37-43-25)19-6-4-7-21(23(19)30)42-17-16-39-14-12-38(3)13-15-39/h4-7,9-10,18,41H,8,11-17H2,1-3H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 620.08 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 138463210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).