1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one

C106H103Cl2F2N17O11 — CID 162276549

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one (PubChem CID 162276549) has the molecular formula C106H103Cl2F2N17O11 and a molecular weight of 1900.00 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one
• PubChem CID: 162276549
• Molecular Formula: C106H103Cl2F2N17O11
• Molecular Weight: 1900.00 g/mol
• Exact Mass: 1897.74
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(Cc2nc(Cc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.C=COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
• InChI: InChI=1S/C31H28ClN5O3.C25H26ClFN4O3.C25H25FN2O3.C25H24N6O2/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24;1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17;1-3-21(29)14-19-5-4-6-20(13-19)15-24-23(26)17-27-25(28-24)16-18-7-9-22(10-8-18)31-12-11-30-2;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h4-12,15-17,19H,1,13-14,20H2,2-3H3,(H,35,36);3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30);3-10,13,17H,1,11-12,14-16H2,2H3;2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/b9-7+;4-3+;;/t;19-;;/m.1../s1
• InChIKey: WDDMEXZKUYFNGX-IWAOFEJTSA-N
• XLogP: 19.13
• TPSA: 337.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.00
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one (CID 162276549) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(Cc2nc(Cc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.C=COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1.

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one?

The InChIKey is WDDMEXZKUYFNGX-IWAOFEJTSA-N. The full InChI is InChI=1S/C31H28ClN5O3.C25H26ClFN4O3.C25H25FN2O3.C25H24N6O2/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24;1-31(2)8-3-4-18(32)10-16-11-20-23(13-24(16)34-19-7-9-33-14-19)28-15-29-25(20)30-17-5-6-22(27)21(26)12-17;1-3-21(29)14-19-5-4-6-20(13-19)15-24-23(26)17-27-25(28-24)16-18-7-9-22(10-8-18)31-12-11-30-2;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h4-12,15-17,19H,1,13-14,20H2,2-3H3,(H,35,36);3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,29,30);3-10,13,17H,1,11-12,14-16H2,2H3;2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/b9-7+;4-3+;;/t;19-;;/m.1../s1.

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one?

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one has a molecular weight of 1900.00 g/mol, XLogP of 19.13, 37 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethenoxyquinoline-3-carbonitrile;1-[3-[[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 162276549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).