N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

C65H76ClN19O6 — CID 158452199

About N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 158452199) has the molecular formula C65H76ClN19O6 and a molecular weight of 1254.90 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
• PubChem CID: 158452199
• Molecular Formula: C65H76ClN19O6
• Molecular Weight: 1254.90 g/mol
• Exact Mass: 1253.59
• IUPAC Name: N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.C=CC(=O)NC1CCC(n2nc(-c3ccc(OCCOC)cc3)c3c(N)ncnc32)CC1.CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H28N6O3.C22H27N7O2.C20H21ClN6O/c1-3-19(30)27-16-6-8-17(9-7-16)29-23-20(22(24)25-14-26-23)21(28-29)15-4-10-18(11-5-15)32-13-12-31-2;1-27(2)11-4-6-18(31)28-12-3-5-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-7-9-17(30)10-8-15;1-2-16(28)25-14-7-9-15(10-8-14)27-20-17(19(22)23-11-24-20)18(26-27)12-3-5-13(21)6-4-12/h3-5,10-11,14,16-17H,1,6-9,12-13H2,2H3,(H,27,30)(H2,24,25,26);4,6-10,14,16,30H,3,5,11-13H2,1-2H3,(H2,23,24,25);2-6,11,14-15H,1,7-10H2,(H,25,28)(H2,22,23,24)/b;6-4+;/t;16-;/m.1./s1
• InChIKey: HEDCCKXDNIPGNM-RYCSAFNJSA-N
• XLogP: 8.46
• TPSA: 329.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1254.90
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 158452199) is N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)CC1.C=CC(=O)NC1CCC(n2nc(-c3ccc(OCCOC)cc3)c3c(N)ncnc32)CC1.CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(O)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The InChIKey is HEDCCKXDNIPGNM-RYCSAFNJSA-N. The full InChI is InChI=1S/C23H28N6O3.C22H27N7O2.C20H21ClN6O/c1-3-19(30)27-16-6-8-17(9-7-16)29-23-20(22(24)25-14-26-23)21(28-29)15-4-10-18(11-5-15)32-13-12-31-2;1-27(2)11-4-6-18(31)28-12-3-5-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-7-9-17(30)10-8-15;1-2-16(28)25-14-7-9-15(10-8-14)27-20-17(19(22)23-11-24-20)18(26-27)12-3-5-13(21)6-4-12/h3-5,10-11,14,16-17H,1,6-9,12-13H2,2H3,(H,27,30)(H2,24,25,26);4,6-10,14,16,30H,3,5,11-13H2,1-2H3,(H2,23,24,25);2-6,11,14-15H,1,7-10H2,(H,25,28)(H2,22,23,24)/b;6-4+;/t;16-;/m.1./s1.

What are the key properties of N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 1254.90 g/mol, XLogP of 8.46, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide;(E)-1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;N-[4-[4-amino-3-[4-(2-methoxyethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 158452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).