6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

C109H99F4N23O12 — CID 158143631

About 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158143631) has the molecular formula C109H99F4N23O12 and a molecular weight of 1999.13 g/mol. Its IUPAC name is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 158143631
• Molecular Formula: C109H99F4N23O12
• Molecular Weight: 1999.13 g/mol
• Exact Mass: 1997.78
• IUPAC Name: 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: C=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C33H28F3N5O4.C29H27N7O2.C25H22N6O3.C22H22FN5O3/c1-3-27(42)12-13-30(44)39-24-8-5-9-25(16-24)41-32-37-18-21(19-38-32)14-29(43)28-17-26(11-10-20(28)2)40-31(45)22-6-4-7-23(15-22)33(34,35)36;1-31-24(16-19-9-10-19)29(37)35-15-5-6-21(17-35)36-28-25(27(30)32-18-33-28)26(34-36)20-11-13-23(14-12-20)38-22-7-3-2-4-8-22;1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-11,15-19H,1,12-14H2,2H3,(H,39,44)(H,40,45)(H,37,38,41);2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,30,32,33);3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)/b;24-16-;;/t;21-;18-;/m.11./s1
• InChIKey: FUGBXNCONJLXDM-CWMNZVEQSA-N
• XLogP: 18.95
• TPSA: 439.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.13
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide (CID 158143631) is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is C=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.[C-]#[N+]/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FUGBXNCONJLXDM-CWMNZVEQSA-N. The full InChI is InChI=1S/C33H28F3N5O4.C29H27N7O2.C25H22N6O3.C22H22FN5O3/c1-3-27(42)12-13-30(44)39-24-8-5-9-25(16-24)41-32-37-18-21(19-38-32)14-29(43)28-17-26(11-10-20(28)2)40-31(45)22-6-4-7-23(15-22)33(34,35)36;1-31-24(16-19-9-10-19)29(37)35-15-5-6-21(17-35)36-28-25(27(30)32-18-33-28)26(34-36)20-11-13-23(14-12-20)38-22-7-3-2-4-8-22;1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-11,15-19H,1,12-14H2,2H3,(H,39,44)(H,40,45)(H,37,38,41);2-4,7-8,11-14,16,18-19,21H,5-6,9-10,15,17H2,(H2,30,32,33);3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)/b;24-16-;;/t;21-;18-;/m.11./s1.

What are the key properties of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide?

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1999.13 g/mol, XLogP of 18.95, 32 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(Z)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158143631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).