(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one

C95H109N21O6 — CID 158008049

IUPAC(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1
InChIInChI=1S/C33H39N7O2.C32H37N7O2.C30H33N7O2/c1-38(25-10-4-2-5-11-25)20-9-15-29(41)39-21-8-12-26(22-39)40-33-30(32(34)35-23-36-33)31(37-40)24-16-18-28(19-17-24)42-27-13-6-3-7-14-27;1-37(24-9-4-2-5-10-24)19-8-13-28(40)38-20-18-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-14-16-27(17-15-23)41-26-11-6-3-7-12-26;1-35(22-13-14-22)17-6-10-26(38)36-18-5-7-23(19-36)37-30-27(29(31)32-20-33-30)28(34-37)21-11-15-25(16-12-21)39-24-8-3-2-4-9-24/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,34,35,36);3,6-8,11-17,22,24-25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35);2-4,6,8-12,15-16,20,22-23H,5,7,13-14,17-19H2,1H3,(H2,31,32,33)/b15-9+;13-8+;10-6+/t26-;25-;23-/m111/s1
InChIKeyFENODONRTPZAGX-HXGVDGQFSA-N
MW1641.06 g/mol
LogP16.00
Rot. Bonds24

About (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one (PubChem CID 158008049) has the molecular formula C95H109N21O6 and a molecular weight of 1641.06 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
PubChem CID158008049
Molecular FormulaC95H109N21O6
Molecular Weight1641.06 g/mol
Exact Mass1639.89
IUPAC Name(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1
InChIInChI=1S/C33H39N7O2.C32H37N7O2.C30H33N7O2/c1-38(25-10-4-2-5-11-25)20-9-15-29(41)39-21-8-12-26(22-39)40-33-30(32(34)35-23-36-33)31(37-40)24-16-18-28(19-17-24)42-27-13-6-3-7-14-27;1-37(24-9-4-2-5-10-24)19-8-13-28(40)38-20-18-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-14-16-27(17-15-23)41-26-11-6-3-7-12-26;1-35(22-13-14-22)17-6-10-26(38)36-18-5-7-23(19-36)37-30-27(29(31)32-20-33-30)28(34-37)21-11-15-25(16-12-21)39-24-8-3-2-4-9-24/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,34,35,36);3,6-8,11-17,22,24-25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35);2-4,6,8-12,15-16,20,22-23H,5,7,13-14,17-19H2,1H3,(H2,31,32,33)/b15-9+;13-8+;10-6+/t26-;25-;23-/m111/s1
InChIKeyFENODONRTPZAGX-HXGVDGQFSA-N
XLogP16.00
TPSA307.20 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.06
LogP ≤ 516.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one (CID 158008049) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one?
The InChIKey is FENODONRTPZAGX-HXGVDGQFSA-N. The full InChI is InChI=1S/C33H39N7O2.C32H37N7O2.C30H33N7O2/c1-38(25-10-4-2-5-11-25)20-9-15-29(41)39-21-8-12-26(22-39)40-33-30(32(34)35-23-36-33)31(37-40)24-16-18-28(19-17-24)42-27-13-6-3-7-14-27;1-37(24-9-4-2-5-10-24)19-8-13-28(40)38-20-18-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-14-16-27(17-15-23)41-26-11-6-3-7-12-26;1-35(22-13-14-22)17-6-10-26(38)36-18-5-7-23(19-36)37-30-27(29(31)32-20-33-30)28(34-37)21-11-15-25(16-12-21)39-24-8-3-2-4-9-24/h3,6-7,9,13-19,23,25-26H,2,4-5,8,10-12,20-22H2,1H3,(H2,34,35,36);3,6-8,11-17,22,24-25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35);2-4,6,8-12,15-16,20,22-23H,5,7,13-14,17-19H2,1H3,(H2,31,32,33)/b15-9+;13-8+;10-6+/t26-;25-;23-/m111/s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one?
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one has a molecular weight of 1641.06 g/mol, XLogP of 16.00, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 158008049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).