3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one

C87H84F3N19O7 — CID 159229667

IUPAC3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C#N)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H27F3N6O3.C29H27N7O2.C29H30N6O2/c1-2-24(40)37-14-4-6-21(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)20-5-3-7-22(15-20)41-29(30,31)32;1-2-25(38)35-15-3-4-23(17-35)36-29-26(28(31)32-18-33-29)27(34-36)22-12-5-19(6-13-22)9-14-24(37)21-10-7-20(16-30)8-11-21;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/h2-3,5,7-9,11-12,15,17,21H,1,4,6,10,13-14,16H2,(H2,33,34,35);2,5-8,10-13,18,23H,1,3-4,9,14-15,17H2,(H2,31,32,33);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)/t21-;23-;22-/m111/s1
InChIKeyKSSVMIGOKVSMAG-LKRMHYLVSA-N
MW1564.75 g/mol
LogP13.80
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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 159229667) has the molecular formula C87H84F3N19O7 and a molecular weight of 1564.75 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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID159229667
Molecular FormulaC87H84F3N19O7
Molecular Weight1564.75 g/mol
Exact Mass1563.68
IUPAC Name3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C#N)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccccc4C)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C29H27F3N6O3.C29H27N7O2.C29H30N6O2/c1-2-24(40)37-14-4-6-21(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)20-5-3-7-22(15-20)41-29(30,31)32;1-2-25(38)35-15-3-4-23(17-35)36-29-26(28(31)32-18-33-29)27(34-36)22-12-5-19(6-13-22)9-14-24(37)21-10-7-20(16-30)8-11-21;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/h2-3,5,7-9,11-12,15,17,21H,1,4,6,10,13-14,16H2,(H2,33,34,35);2,5-8,10-13,18,23H,1,3-4,9,14-15,17H2,(H2,31,32,33);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)/t21-;23-;22-/m111/s1
InChIKeyKSSVMIGOKVSMAG-LKRMHYLVSA-N
XLogP13.80
TPSA354.02 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.75
LogP ≤ 513.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one with MolForge

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Related Compounds

N-[4-[4-amino-1-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817312
3-[4-[4-Amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 91411994
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
CID 118579008
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
CID 118579009
(3R)-3-[4-amino-3-[4-[[[3-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579022
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-(trifluoromethoxy)benzamide
CID 118579198
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methoxybenzamide
CID 118579207
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methoxybenzamide
CID 118579209
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide
CID 118579303
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide
CID 118579304
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
CID 118584174
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-(trifluoromethoxy)benzamide
CID 118584324

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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one (CID 159229667) is 3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccc(C#N)cc4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4cccc(OC(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CCC(=O)c4ccccc4C)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is KSSVMIGOKVSMAG-LKRMHYLVSA-N. The full InChI is InChI=1S/C29H27F3N6O3.C29H27N7O2.C29H30N6O2/c1-2-24(40)37-14-4-6-21(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)20-5-3-7-22(15-20)41-29(30,31)32;1-2-25(38)35-15-3-4-23(17-35)36-29-26(28(31)32-18-33-29)27(34-36)22-12-5-19(6-13-22)9-14-24(37)21-10-7-20(16-30)8-11-21;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/h2-3,5,7-9,11-12,15,17,21H,1,4,6,10,13-14,16H2,(H2,33,34,35);2,5-8,10-13,18,23H,1,3-4,9,14-15,17H2,(H2,31,32,33);3-5,7,9-11,13-14,18,22H,1,6,8,12,15-17H2,2H3,(H2,30,31,32)/t21-;23-;22-/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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 1564.75 g/mol, XLogP of 13.80, 22 rotatable bonds, 3 hydrogen bond donors, and 23 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-methylphenyl)propan-1-one;4-[3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]propanoyl]benzonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 159229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).