1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C32H29F3N6O3 — CID 123462670

About 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 123462670) has the molecular formula C32H29F3N6O3 and a molecular weight of 602.62 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 123462670
• Molecular Formula: C32H29F3N6O3
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.23
• IUPAC Name: 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5ccccc5C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H29F3N6O3/c1-20(42)40-15-5-7-23(17-40)41-31-28(30(36)37-19-38-31)29(39-41)21-11-13-24(14-12-21)44-26-9-4-8-25(16-26)43-18-22-6-2-3-10-27(22)32(33,34)35/h2-4,6,8-14,16,19,23H,5,7,15,17-18H2,1H3,(H2,36,37,38)
• InChIKey: SRKCCYYKWLOYAI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 123462670) is 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(OCc5ccccc5C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is SRKCCYYKWLOYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3/c1-20(42)40-15-5-7-23(17-40)41-31-28(30(36)37-19-38-31)29(39-41)21-11-13-24(14-12-21)44-26-9-4-8-25(16-26)43-18-22-6-2-3-10-27(22)32(33,34)35/h2-4,6,8-14,16,19,23H,5,7,15,17-18H2,1H3,(H2,36,37,38).

What are the key properties of 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 602.62 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123462670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).