3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one

C86H77F11N18O6 — CID 158119027

IUPAC3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(F)c(F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H26F6N6O2.C28H25F3N6O2.C28H26F2N6O2/c1-2-24(44)41-11-3-4-22(15-41)42-28-25(27(37)38-16-39-28)26(40-42)18-8-5-17(6-9-18)7-10-23(43)19-12-20(29(31,32)33)14-21(13-19)30(34,35)36;1-2-22(39)36-13-3-4-18(14-36)37-28-23(27(32)33-15-34-28)26(35-37)17-8-5-16(6-9-17)7-12-21(38)19-10-11-20(29)25(31)24(19)30;1-2-24(38)35-11-3-4-22(15-35)36-28-25(27(31)32-16-33-28)26(34-36)18-8-5-17(6-9-18)7-10-23(37)19-12-20(29)14-21(30)13-19/h2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,37,38,39);2,5-6,8-11,15,18H,1,3-4,7,12-14H2,(H2,32,33,34);2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,31,32,33)
InChIKeyFRJLLQDIQHIFOI-UHFFFAOYSA-N
MW1667.66 g/mol
LogP15.45
Rot. Bonds21

About 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 158119027) has the molecular formula C86H77F11N18O6 and a molecular weight of 1667.66 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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID158119027
Molecular FormulaC86H77F11N18O6
Molecular Weight1667.66 g/mol
Exact Mass1666.61
IUPAC Name3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(F)c(F)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C30H26F6N6O2.C28H25F3N6O2.C28H26F2N6O2/c1-2-24(44)41-11-3-4-22(15-41)42-28-25(27(37)38-16-39-28)26(40-42)18-8-5-17(6-9-18)7-10-23(43)19-12-20(29(31,32)33)14-21(13-19)30(34,35)36;1-2-22(39)36-13-3-4-18(14-36)37-28-23(27(32)33-15-34-28)26(35-37)17-8-5-16(6-9-17)7-12-21(38)19-10-11-20(29)25(31)24(19)30;1-2-24(38)35-11-3-4-22(15-35)36-28-25(27(31)32-16-33-28)26(34-36)18-8-5-17(6-9-18)7-10-23(37)19-12-20(29)14-21(30)13-19/h2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,37,38,39);2,5-6,8-11,15,18H,1,3-4,7,12-14H2,(H2,32,33,34);2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,31,32,33)
InChIKeyFRJLLQDIQHIFOI-UHFFFAOYSA-N
XLogP15.45
TPSA321.00 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.66
LogP ≤ 515.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471967
1-[3-[4-Amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 121475580
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71460955
US9718828, Example, 270
CID 71222860
US9718828, Example, 274
CID 89387286
1-[3-[4-Amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493993
1-[3-[4-Amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493994
1-[3-[4-Amino-3-[3-fluoro-4-(4-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493996
(E)-2-[3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-hydroxybut-2-enenitrile
CID 118494000
1-[3-[4-Amino-3-[3-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118494231
1-[3-[4-Amino-3-[2-fluoro-4-(4-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118494252
1-[(3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471924

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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one (CID 158119027) is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(F)c(F)c4F)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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is FRJLLQDIQHIFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N6O2.C28H25F3N6O2.C28H26F2N6O2/c1-2-24(44)41-11-3-4-22(15-41)42-28-25(27(37)38-16-39-28)26(40-42)18-8-5-17(6-9-18)7-10-23(43)19-12-20(29(31,32)33)14-21(13-19)30(34,35)36;1-2-22(39)36-13-3-4-18(14-36)37-28-23(27(32)33-15-34-28)26(35-37)17-8-5-16(6-9-17)7-12-21(38)19-10-11-20(29)25(31)24(19)30;1-2-24(38)35-11-3-4-22(15-35)36-28-25(27(31)32-16-33-28)26(34-36)18-8-5-17(6-9-18)7-10-23(37)19-12-20(29)14-21(30)13-19/h2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,37,38,39);2,5-6,8-11,15,18H,1,3-4,7,12-14H2,(H2,32,33,34);2,5-6,8-9,12-14,16,22H,1,3-4,7,10-11,15H2,(H2,31,32,33).
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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one?
3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 1667.66 g/mol, XLogP of 15.45, 21 rotatable bonds, 3 hydrogen bond donors, and 21 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-[3,5-bis(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-(3,5-difluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 158119027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).