(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C96H103Cl2F3N28O7 — CID 158444170

About (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 158444170) has the molecular formula C96H103Cl2F3N28O7 and a molecular weight of 1888.97 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• PubChem CID: 158444170
• Molecular Formula: C96H103Cl2F3N28O7
• Molecular Weight: 1888.97 g/mol
• Exact Mass: 1886.79
• IUPAC Name: (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3cc(O)ccc3F)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(F)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H25ClFN7O.C24H26ClN7O2.2C24H26FN7O2/c1-24(2,3)11-18(28-4)23(34)32-9-5-6-15(12-32)33-22-19(21(27)29-13-30-22)20(31-33)14-7-8-16(25)17(26)10-14;2*1-24(2,3)11-17(27-4)23(34)31-9-5-6-15(12-31)32-22-19(21(26)28-13-29-22)20(30-32)14-7-8-16(25)18(33)10-14;1-24(2,3)11-18(27-4)23(34)31-9-5-6-14(12-31)32-22-19(21(26)28-13-29-22)20(30-32)16-10-15(33)7-8-17(16)25/h7-8,10-11,13,15H,5-6,9,12H2,1-3H3,(H2,27,29,30);2*7-8,10-11,13,15,33H,5-6,9,12H2,1-3H3,(H2,26,28,29);7-8,10-11,13-14,33H,5-6,9,12H2,1-3H3,(H2,26,28,29)/b18-11-;2*17-11-;18-11-/t3*15-;14-/m1111/s1
• InChIKey: HDEKWILESUFLDI-WTJBIYCJSA-N
• XLogP: 17.19
• TPSA: 437.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.97
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 158444170) is (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3cc(O)ccc3F)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(F)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C(C)(C)C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The InChIKey is HDEKWILESUFLDI-WTJBIYCJSA-N. The full InChI is InChI=1S/C24H25ClFN7O.C24H26ClN7O2.2C24H26FN7O2/c1-24(2,3)11-18(28-4)23(34)32-9-5-6-15(12-32)33-22-19(21(27)29-13-30-22)20(31-33)14-7-8-16(25)17(26)10-14;2*1-24(2,3)11-17(27-4)23(34)31-9-5-6-15(12-31)32-22-19(21(26)28-13-29-22)20(30-32)14-7-8-16(25)18(33)10-14;1-24(2,3)11-18(27-4)23(34)31-9-5-6-14(12-31)32-22-19(21(26)28-13-29-22)20(30-32)16-10-15(33)7-8-17(16)25/h7-8,10-11,13,15H,5-6,9,12H2,1-3H3,(H2,27,29,30);2*7-8,10-11,13,15,33H,5-6,9,12H2,1-3H3,(H2,26,28,29);7-8,10-11,13-14,33H,5-6,9,12H2,1-3H3,(H2,26,28,29)/b18-11-;2*17-11-;18-11-/t3*15-;14-/m1111/s1.

What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 1888.97 g/mol, XLogP of 17.19, 12 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one;(Z)-1-[(3R)-3-[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 158444170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).