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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide

C109H102FN23O11 — CID 158294266

IUPAC6-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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
SMILESC=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCC)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
InChIInChI=1S/C33H31N5O4.C29H27N7O2.C25H22N6O3.C22H22FN5O2/c1-4-28(39)13-14-31(41)36-25-9-6-10-26(17-25)38-33-34-19-23(20-35-33)16-30(40)29-18-27(12-11-22(29)3)37-32(42)24-8-5-7-21(2)15-24;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;1-3-12-30-18-10-8-15(9-11-18)27-22-24-14-19(23)21(28-22)26-17-7-5-6-16(13-17)25-20(29)4-2/h4-12,15,17-20H,1,13-14,16H2,2-3H3,(H,36,41)(H,37,42)(H,34,35,38);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);4-11,13-14H,2-3,12H2,1H3,(H,25,29)(H2,24,26,27,28)/b;24-16-;;/t;21-;18-;/m.11./s1
InChIKeyGLSGPAORXZUUDL-CWMNZVEQSA-N
MW1929.16 g/mol
LogP19.00
Rot. Bonds31

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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (PubChem CID 158294266) has the molecular formula C109H102FN23O11 and a molecular weight of 1929.16 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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide.

Molecular Properties

Compound Name6-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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
PubChem CID158294266
Molecular FormulaC109H102FN23O11
Molecular Weight1929.16 g/mol
Exact Mass1927.81
IUPAC Name6-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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
SMILESC=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCC)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
InChIInChI=1S/C33H31N5O4.C29H27N7O2.C25H22N6O3.C22H22FN5O2/c1-4-28(39)13-14-31(41)36-25-9-6-10-26(17-25)38-33-34-19-23(20-35-33)16-30(40)29-18-27(12-11-22(29)3)37-32(42)24-8-5-7-21(2)15-24;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;1-3-12-30-18-10-8-15(9-11-18)27-22-24-14-19(23)21(28-22)26-17-7-5-6-16(13-17)25-20(29)4-2/h4-12,15,17-20H,1,13-14,16H2,2-3H3,(H,36,41)(H,37,42)(H,34,35,38);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);4-11,13-14H,2-3,12H2,1H3,(H,25,29)(H2,24,26,27,28)/b;24-16-;;/t;21-;18-;/m.11./s1
InChIKeyGLSGPAORXZUUDL-CWMNZVEQSA-N
XLogP19.00
TPSA430.11 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001929.16
LogP ≤ 519.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide with MolForge

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Related Compounds

3-[7-[2-[2-[2-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168282324
5-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167479664
5-[4-[5-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872433
PROTAC BTK Degrader-6
CID 168476120
5-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]anilino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172439868
3-[6-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]anilino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172445055
5-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]anilino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172447308
5-[4-[2-[5-[[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872431
5-[4-[[4-[2-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872432
4-[4-[2-[5-[[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172875520
5-[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-5-oxopentanamide
CID 177638215
5-[3-[4-[[1-[2-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]prop-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177638418

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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide (CID 158294266) 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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is C=CC(=O)CCC(=O)Nc1cccc(Nc2ncc(CC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCC)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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide?
The InChIKey is GLSGPAORXZUUDL-CWMNZVEQSA-N. The full InChI is InChI=1S/C33H31N5O4.C29H27N7O2.C25H22N6O3.C22H22FN5O2/c1-4-28(39)13-14-31(41)36-25-9-6-10-26(17-25)38-33-34-19-23(20-35-33)16-30(40)29-18-27(12-11-22(29)3)37-32(42)24-8-5-7-21(2)15-24;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;1-3-12-30-18-10-8-15(9-11-18)27-22-24-14-19(23)21(28-22)26-17-7-5-6-16(13-17)25-20(29)4-2/h4-12,15,17-20H,1,13-14,16H2,2-3H3,(H,36,41)(H,37,42)(H,34,35,38);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);4-11,13-14H,2-3,12H2,1H3,(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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide has a molecular weight of 1929.16 g/mol, XLogP of 19.00, 31 rotatable bonds, 8 hydrogen bond donors, and 28 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-propoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;3-methyl-N-[4-methyl-3-[2-[2-[3-(4-oxohex-5-enoylamino)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide is sourced from PubChem (CID 158294266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).