3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one

C87H84F6N18O7 — CID 159751103

IUPAC3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H26F4N6O2.C29H29FN6O3.C29H29FN6O2/c1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-3-25(38)35-14-4-5-20(16-35)36-29-26(28(31)32-17-33-29)27(34-36)19-9-6-18(7-10-19)8-13-24(37)22-15-21(39-2)11-12-23(22)30;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);3,6-7,9-12,15,17,20H,1,4-5,8,13-14,16H2,2H3,(H2,31,32,33);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t19-;20-;21-/m111/s1
InChIKeyNDQWTGNNDNTOAU-KDYNIDNVSA-N
MW1607.74 g/mol
LogP14.47
Rot. Bonds22

About 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one

3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159751103) has the molecular formula C87H84F6N18O7 and a molecular weight of 1607.74 g/mol. Its IUPAC name is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159751103
Molecular FormulaC87H84F6N18O7
Molecular Weight1607.74 g/mol
Exact Mass1606.67
IUPAC Name3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H26F4N6O2.C29H29FN6O3.C29H29FN6O2/c1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-3-25(38)35-14-4-5-20(16-35)36-29-26(28(31)32-17-33-29)27(34-36)19-9-6-18(7-10-19)8-13-24(37)22-15-21(39-2)11-12-23(22)30;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);3,6-7,9-12,15,17,20H,1,4-5,8,13-14,16H2,2H3,(H2,31,32,33);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t19-;20-;21-/m111/s1
InChIKeyNDQWTGNNDNTOAU-KDYNIDNVSA-N
XLogP14.47
TPSA330.23 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.74
LogP ≤ 514.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817425
PROTAC BTK Degrader-1
CID 164517156
3-[6-[3-[4-[(1R,2S)-2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168269669
3-[6-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168273264
3-[6-[3-[4-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168274636
8-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]-8-oxooctanamide
CID 168276927
3-[6-[3-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoyl]piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168279196
5-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]-5-oxopentanamide
CID 168287042
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-N-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]cyclohexane-1-carboxamide
CID 168289110
6-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]-6-oxohexanamide
CID 168290687
(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]-4-oxobut-2-enamide
CID 168295786
3-[[4-Amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008640

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one (CID 159751103) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4c(C)cccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cc(OC)ccc4F)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NDQWTGNNDNTOAU-KDYNIDNVSA-N. The full InChI is InChI=1S/C29H26F4N6O2.C29H29FN6O3.C29H29FN6O2/c1-2-23(41)38-14-4-5-19(15-38)39-28-24(27(34)35-16-36-28)26(37-39)18-11-8-17(9-12-18)10-13-22(40)20-6-3-7-21(25(20)30)29(31,32)33;1-3-25(38)35-14-4-5-20(16-35)36-29-26(28(31)32-17-33-29)27(34-36)19-9-6-18(7-10-19)8-13-24(37)22-15-21(39-2)11-12-23(22)30;1-3-24(38)35-15-5-7-21(16-35)36-29-26(28(31)32-17-33-29)27(34-36)20-12-9-19(10-13-20)11-14-23(37)25-18(2)6-4-8-22(25)30/h2-3,6-9,11-12,16,19H,1,4-5,10,13-15H2,(H2,34,35,36);3,6-7,9-12,15,17,20H,1,4-5,8,13-14,16H2,2H3,(H2,31,32,33);3-4,6,8-10,12-13,17,21H,1,5,7,11,14-16H2,2H3,(H2,31,32,33)/t19-;20-;21-/m111/s1.
What are the key properties of 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one?
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 1607.74 g/mol, XLogP of 14.47, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-5-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159751103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).