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

C87H87F3N18O7 — CID 159565395

IUPAC3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H27F3N6O2.C29H30N6O3.C29H30N6O2/c1-2-24(40)37-14-4-7-22(16-37)38-28-25(27(33)34-17-35-28)26(36-38)19-11-8-18(9-12-19)10-13-23(39)20-5-3-6-21(15-20)29(30,31)32;1-3-25(37)34-16-4-5-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-9-6-19(7-10-21)8-15-24(36)20-11-13-23(38-2)14-12-20;1-3-25(37)34-16-6-8-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-13-10-20(11-14-21)12-15-24(36)23-9-5-4-7-19(23)2/h2-3,5-6,8-9,11-12,15,17,22H,1,4,7,10,13-14,16H2,(H2,33,34,35);3,6-7,9-14,18,22H,1,4-5,8,15-17H2,2H3,(H2,30,31,32);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)
InChIKeyMHDBXRGTTWJBLQ-UHFFFAOYSA-N
MW1553.77 g/mol
LogP14.06
Rot. Bonds22

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

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159565395) has the molecular formula C87H87F3N18O7 and a molecular weight of 1553.77 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159565395
Molecular FormulaC87H87F3N18O7
Molecular Weight1553.77 g/mol
Exact Mass1552.70
IUPAC Name3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H27F3N6O2.C29H30N6O3.C29H30N6O2/c1-2-24(40)37-14-4-7-22(16-37)38-28-25(27(33)34-17-35-28)26(36-38)19-11-8-18(9-12-19)10-13-23(39)20-5-3-6-21(15-20)29(30,31)32;1-3-25(37)34-16-4-5-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-9-6-19(7-10-21)8-15-24(36)20-11-13-23(38-2)14-12-20;1-3-25(37)34-16-6-8-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-13-10-20(11-14-21)12-15-24(36)23-9-5-4-7-19(23)2/h2-3,5-6,8-9,11-12,15,17,22H,1,4,7,10,13-14,16H2,(H2,33,34,35);3,6-7,9-14,18,22H,1,4-5,8,15-17H2,2H3,(H2,30,31,32);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)
InChIKeyMHDBXRGTTWJBLQ-UHFFFAOYSA-N
XLogP14.06
TPSA330.23 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.77
LogP ≤ 514.06
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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

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
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-oxobutanamide
CID 168271666
3-[6-[3-[4-[1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]cyclopropanecarbonyl]piperazin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168271937
1-[(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]cyclopropane-1-carboxamide
CID 168272100
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-[(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]-3-oxopropanamide
CID 168274410
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
cis-(1R,2S)-2-[(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 168287346

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one (CID 159565395) is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MHDBXRGTTWJBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2.C29H30N6O3.C29H30N6O2/c1-2-24(40)37-14-4-7-22(16-37)38-28-25(27(33)34-17-35-28)26(36-38)19-11-8-18(9-12-19)10-13-23(39)20-5-3-6-21(15-20)29(30,31)32;1-3-25(37)34-16-4-5-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-9-6-19(7-10-21)8-15-24(36)20-11-13-23(38-2)14-12-20;1-3-25(37)34-16-6-8-22(17-34)35-29-26(28(30)31-18-32-29)27(33-35)21-13-10-20(11-14-21)12-15-24(36)23-9-5-4-7-19(23)2/h2-3,5-6,8-9,11-12,15,17,22H,1,4,7,10,13-14,16H2,(H2,33,34,35);3,6-7,9-14,18,22H,1,4-5,8,15-17H2,2H3,(H2,30,31,32);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32).
What are the key properties of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 1553.77 g/mol, XLogP of 14.06, 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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159565395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).