N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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

C71H73F6N21O6 — CID 159060884

About N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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

N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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 159060884) has the molecular formula C71H73F6N21O6 and a molecular weight of 1430.49 g/mol. Its IUPAC name is N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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: 159060884
• Molecular Formula: C71H73F6N21O6
• Molecular Weight: 1430.49 g/mol
• Exact Mass: 1429.60
• IUPAC Name: N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1
• InChI: InChI=1S/C28H28F3N7O3.C23H20F3N7O.C20H25N7O2/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;24-23(25,26)15-3-1-2-14(10-15)22(34)31-16-6-4-13(5-7-16)19-18-20(27)29-12-30-21(18)33(32-19)17-8-9-28-11-17;1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,35,39)(H2,32,33,34);1-7,10,12,17,28H,8-9,11H2,(H,31,34)(H2,27,29,30);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)/t20-;17-;14-/m000/s1
• InChIKey: JYLKMZLLQFVGHB-SKUXFABCSA-N
• XLogP: 12.25
• TPSA: 364.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1430.49
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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?

The IUPAC name of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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 (CID 159060884) is N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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.

What is the SMILES notation for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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?

The canonical SMILES for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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 is CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2[C@H]1CCNC1.

What is the InChIKey of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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?

The InChIKey is JYLKMZLLQFVGHB-SKUXFABCSA-N. The full InChI is InChI=1S/C28H28F3N7O3.C23H20F3N7O.C20H25N7O2/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;24-23(25,26)15-3-1-2-14(10-15)22(34)31-16-6-4-13(5-7-16)19-18-20(27)29-12-30-21(18)33(32-19)17-8-9-28-11-17;1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-10,13,15,20H,11-12,14H2,1-3H3,(H,35,39)(H2,32,33,34);1-7,10,12,17,28H,8-9,11H2,(H,31,34)(H2,27,29,30);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)/t20-;17-;14-/m000/s1.

What are the key properties of N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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?

N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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 1430.49 g/mol, XLogP of 12.25, 10 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[(3S)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide;tert-butyl (3S)-3-[4-amino-3-(4-aminophenyl)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 is sourced from PubChem (CID 159060884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).