1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride

C78H84BClN18O9 — CID 157135782

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CB(O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C6H14BNO2.C3H3ClO/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-7(10)8-4-2-3-6(9)5-8;1-2-3(4)5/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);6,9-10H,2-5H2,1H3;2H,1H2/t19-;18-;;6-;/m11.0./s1
InChIKeyAJPHRMAWJYCRMH-WNAZRLOSSA-N
MW1463.91 g/mol
LogP13.54
Rot. Bonds14

About 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride (PubChem CID 157135782) has the molecular formula C78H84BClN18O9 and a molecular weight of 1463.91 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride
PubChem CID157135782
Molecular FormulaC78H84BClN18O9
Molecular Weight1463.91 g/mol
Exact Mass1462.65
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CB(O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C6H14BNO2.C3H3ClO/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-7(10)8-4-2-3-6(9)5-8;1-2-3(4)5/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);6,9-10H,2-5H2,1H3;2H,1H2/t19-;18-;;6-;/m11.0./s1
InChIKeyAJPHRMAWJYCRMH-WNAZRLOSSA-N
XLogP13.54
TPSA358.03 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.91
LogP ≤ 513.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159212600
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;3-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159635794
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 169098733
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-(4-methylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157454433
1-[(3S)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169442354

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride (CID 157135782) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CB(O)N1CCC[C@H](O)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride?
The InChIKey is AJPHRMAWJYCRMH-WNAZRLOSSA-N. The full InChI is InChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C6H14BNO2.C3H3ClO/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-7(10)8-4-2-3-6(9)5-8;1-2-3(4)5/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);6,9-10H,2-5H2,1H3;2H,1H2/t19-;18-;;6-;/m11.0./s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride?
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride has a molecular weight of 1463.91 g/mol, XLogP of 13.54, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;[(3S)-3-hydroxypiperidin-1-yl]-methylborinic acid;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;prop-2-enoyl chloride is sourced from PubChem (CID 157135782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).