1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C80H76F6N22O4 — CID 159749384

About 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159749384) has the molecular formula C80H76F6N22O4 and a molecular weight of 1523.63 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159749384
• Molecular Formula: C80H76F6N22O4
• Molecular Weight: 1523.63 g/mol
• Exact Mass: 1522.63
• IUPAC Name: 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cccc(CC(=O)N2CC[C@H](n3nc(-c4ccc(N)cc4)c4c(N)ncnc43)C2)c1.Cc1cccc(CC(=O)N2CC[C@H](n3nc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c4c(N)ncnc43)C2)c1.Nc1ccc(-c2nn([C@@H]3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C32H29F3N8O2.C24H22F3N7O.C24H25N7O/c1-19-4-2-5-20(14-19)15-26(44)42-13-12-25(17-42)43-30-27(29(36)37-18-38-30)28(41-43)21-8-10-23(11-9-21)39-31(45)40-24-7-3-6-22(16-24)32(33,34)35;25-24(26,27)16-3-1-2-14(10-16)11-19(35)33-9-8-18(12-33)34-23-20(22(29)30-13-31-23)21(32-34)15-4-6-17(28)7-5-15;1-15-3-2-4-16(11-15)12-20(32)30-10-9-19(13-30)31-24-21(23(26)27-14-28-24)22(29-31)17-5-7-18(25)8-6-17/h2-11,14,16,18,25H,12-13,15,17H2,1H3,(H2,36,37,38)(H2,39,40,45);1-7,10,13,18H,8-9,11-12,28H2,(H2,29,30,31);2-8,11,14,19H,9-10,12-13,25H2,1H3,(H2,26,27,28)/t25-;18-;19-/m010/s1
• InChIKey: NDLOTFJBFOVHLP-RETLWYKXSA-N
• XLogP: 12.74
• TPSA: 362.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.63
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 159749384) is 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(CC(=O)N2CC[C@H](n3nc(-c4ccc(N)cc4)c4c(N)ncnc43)C2)c1.Cc1cccc(CC(=O)N2CC[C@H](n3nc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c4c(N)ncnc43)C2)c1.Nc1ccc(-c2nn([C@@H]3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is NDLOTFJBFOVHLP-RETLWYKXSA-N. The full InChI is InChI=1S/C32H29F3N8O2.C24H22F3N7O.C24H25N7O/c1-19-4-2-5-20(14-19)15-26(44)42-13-12-25(17-42)43-30-27(29(36)37-18-38-30)28(41-43)21-8-10-23(11-9-21)39-31(45)40-24-7-3-6-22(16-24)32(33,34)35;25-24(26,27)16-3-1-2-14(10-16)11-19(35)33-9-8-18(12-33)34-23-20(22(29)30-13-31-23)21(32-34)15-4-6-17(28)7-5-15;1-15-3-2-4-16(11-15)12-20(32)30-10-9-19(13-30)31-24-21(23(26)27-14-28-24)22(29-31)17-5-7-18(25)8-6-17/h2-11,14,16,18,25H,12-13,15,17H2,1H3,(H2,36,37,38)(H2,39,40,45);1-7,10,13,18H,8-9,11-12,28H2,(H2,29,30,31);2-8,11,14,19H,9-10,12-13,25H2,1H3,(H2,26,27,28)/t25-;18-;19-/m010/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1523.63 g/mol, XLogP of 12.74, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone;1-[(3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-[4-[4-amino-1-[(3S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159749384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).