3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one

C90H90F6N18O6 — CID 157266128

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 157266128) has the molecular formula C90H90F6N18O6 and a molecular weight of 1633.82 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 157266128
• Molecular Formula: C90H90F6N18O6
• Molecular Weight: 1633.82 g/mol
• Exact Mass: 1632.72
• IUPAC Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)ccc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4C)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/2C30H29F3N6O2.C30H32N6O2/c1-3-25(41)38-15-5-6-21(16-38)39-29-26(28(34)35-17-36-29)27(37-39)20-12-9-19(10-13-20)11-14-24(40)22-7-4-8-23(18(22)2)30(31,32)33;1-3-25(41)38-14-4-5-22(16-38)39-29-26(28(34)35-17-36-29)27(37-39)20-10-7-19(8-11-20)9-13-24(40)23-15-21(30(31,32)33)12-6-18(23)2;1-4-25(38)35-16-6-9-23(17-35)36-30-27(29(31)32-18-33-30)28(34-36)22-13-10-21(11-14-22)12-15-24(37)26-19(2)7-5-8-20(26)3/h3-4,7-10,12-13,17,21H,1,5-6,11,14-16H2,2H3,(H2,34,35,36);3,6-8,10-12,15,17,22H,1,4-5,9,13-14,16H2,2H3,(H2,34,35,36);4-5,7-8,10-11,13-14,18,23H,1,6,9,12,15-17H2,2-3H3,(H2,31,32,33)/t21-;22-;23-/m111/s1
• InChIKey: AYACBBCGYUXGMF-PNLUZLPNSA-N
• XLogP: 15.99
• TPSA: 321.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.82
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one (CID 157266128) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)ccc4C)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4C)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is AYACBBCGYUXGMF-PNLUZLPNSA-N. The full InChI is InChI=1S/2C30H29F3N6O2.C30H32N6O2/c1-3-25(41)38-15-5-6-21(16-38)39-29-26(28(34)35-17-36-29)27(37-39)20-12-9-19(10-13-20)11-14-24(40)22-7-4-8-23(18(22)2)30(31,32)33;1-3-25(41)38-14-4-5-22(16-38)39-29-26(28(34)35-17-36-29)27(37-39)20-10-7-19(8-11-20)9-13-24(40)23-15-21(30(31,32)33)12-6-18(23)2;1-4-25(38)35-16-6-9-23(17-35)36-30-27(29(31)32-18-33-30)28(34-36)22-13-10-21(11-14-22)12-15-24(37)26-19(2)7-5-8-20(26)3/h3-4,7-10,12-13,17,21H,1,5-6,11,14-16H2,2H3,(H2,34,35,36);3,6-8,10-12,15,17,22H,1,4-5,9,13-14,16H2,2H3,(H2,34,35,36);4-5,7-8,10-11,13-14,18,23H,1,6,9,12,15-17H2,2-3H3,(H2,31,32,33)/t21-;22-;23-/m111/s1.

What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one?

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 1633.82 g/mol, XLogP of 15.99, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 157266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).