tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H29F3N8O3 — CID 71223135

About tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 71223135) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 71223135
• Molecular Formula: C28H29F3N8O3
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.23
• IUPAC Name: tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H29F3N8O3/c1-27(2,3)42-26(41)38-12-4-5-19(14-38)39-24-21(23(32)34-15-35-24)22(37-39)16-6-8-17(9-7-16)25(40)36-20-13-18(10-11-33-20)28(29,30)31/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H2,32,34,35)(H,33,36,40)
• InChIKey: ALVIHOJTZKLUEG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 71223135) is tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is ALVIHOJTZKLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-27(2,3)42-26(41)38-12-4-5-19(14-38)39-24-21(23(32)34-15-35-24)22(37-39)16-6-8-17(9-7-16)25(40)36-20-13-18(10-11-33-20)28(29,30)31/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H2,32,34,35)(H,33,36,40).

What are the key properties of tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 582.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).