tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C28H28F3N7O3 — CID 58506783

About tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 58506783) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58506783
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H28F3N7O3/c1-27(2,3)41-26(40)37-12-11-20(14-37)38-24-21(23(32)33-15-34-24)22(36-38)16-7-9-19(10-8-16)35-25(39)17-5-4-6-18(13-17)28(29,30)31/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,35,39)(H2,32,33,34)/t20-/m0/s1
• InChIKey: RORNXQCCIXZYLI-FQEVSTJZSA-N
• XLogP: 5.53
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 58506783) is tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is RORNXQCCIXZYLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-27(2,3)41-26(40)37-12-11-20(14-37)38-24-21(23(32)33-15-34-24)22(36-38)16-7-9-19(10-8-16)35-25(39)17-5-4-6-18(13-17)28(29,30)31/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,35,39)(H2,32,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58506783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).