3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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

C90H88F7N17O6 — CID 161088312

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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 161088312) has the molecular formula C90H88F7N17O6 and a molecular weight of 1636.79 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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: 161088312
• Molecular Formula: C90H88F7N17O6
• Molecular Weight: 1636.79 g/mol
• Exact Mass: 1635.70
• IUPAC Name: 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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)ccnc32)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)c4ccc(C(F)(F)F)c(F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C31H33N5O2.C30H29F3N6O2.C29H26F4N6O2/c1-4-27(38)35-18-6-9-24(19-35)36-31-29(25(32)16-17-33-31)30(34-36)23-13-10-22(11-14-23)12-15-26(37)28-20(2)7-5-8-21(28)3;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;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)19-10-11-21(22(30)14-19)29(31,32)33/h4-5,7-8,10-11,13-14,16-17,24H,1,6,9,12,15,18-19H2,2-3H3,(H2,32,33);3,6-8,10-12,15,17,22H,1,4-5,9,13-14,16H2,2H3,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36)/t24-;22-;20-/m111/s1
• InChIKey: UGVCDRWQJZHZLH-AGDYBTNVSA-N
• XLogP: 16.43
• TPSA: 308.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.79
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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 161088312) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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)ccnc32)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)c4ccc(C(F)(F)F)c(F)c4)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-b]pyridin-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-[3-fluoro-4-(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 UGVCDRWQJZHZLH-AGDYBTNVSA-N. The full InChI is InChI=1S/C31H33N5O2.C30H29F3N6O2.C29H26F4N6O2/c1-4-27(38)35-18-6-9-24(19-35)36-31-29(25(32)16-17-33-31)30(34-36)23-13-10-22(11-14-23)12-15-26(37)28-20(2)7-5-8-21(28)3;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;1-2-24(41)38-13-3-4-20(15-38)39-28-25(27(34)35-16-36-28)26(37-39)18-8-5-17(6-9-18)7-12-23(40)19-10-11-21(22(30)14-19)29(31,32)33/h4-5,7-8,10-11,13-14,16-17,24H,1,6,9,12,15,18-19H2,2-3H3,(H2,32,33);3,6-8,10-12,15,17,22H,1,4-5,9,13-14,16H2,2H3,(H2,34,35,36);2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,34,35,36)/t24-;22-;20-/m111/s1.

What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-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-[3-fluoro-4-(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-b]pyridin-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-[3-fluoro-4-(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 1636.79 g/mol, XLogP of 16.43, 21 rotatable bonds, 3 hydrogen bond donors, and 20 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-b]pyridin-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-[3-fluoro-4-(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 161088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).