(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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

C97H113N21O6 — CID 157288562

IUPAC(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CNC2CCCCC2)C1
InChIInChI=1S/C33H39N7O2.2C32H37N7O2/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;33-31-29-30(23-15-17-27(18-16-23)41-26-12-5-2-6-13-26)37-39(32(29)36-22-35-31)25-11-8-20-38(21-25)28(40)14-7-19-34-24-9-3-1-4-10-24/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);2,5-7,12-18,22,24-25,34H,1,3-4,8-11,19-21H2,(H2,33,35,36)/b15-9+;13-8+;14-7+
InChIKeyBANHPBSELYDUPG-RYZPVKMPSA-N
MW1669.11 g/mol
LogP16.82
Rot. Bonds24

About (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 157288562) has the molecular formula C97H113N21O6 and a molecular weight of 1669.11 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 CID157288562
Molecular FormulaC97H113N21O6
Molecular Weight1669.11 g/mol
Exact Mass1667.92
IUPAC Name(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CNC2CCCCC2)C1
InChIInChI=1S/C33H39N7O2.2C32H37N7O2/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;33-31-29-30(23-15-17-27(18-16-23)41-26-12-5-2-6-13-26)37-39(32(29)36-22-35-31)25-11-8-20-38(21-25)28(40)14-7-19-34-24-9-3-1-4-10-24/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);2,5-7,12-18,22,24-25,34H,1,3-4,8-11,19-21H2,(H2,33,35,36)/b15-9+;13-8+;14-7+
InChIKeyBANHPBSELYDUPG-RYZPVKMPSA-N
XLogP16.82
TPSA315.99 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001669.11
LogP ≤ 516.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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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Related Compounds

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclopentylamino)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-[cyclopentyl(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-[cyclopentyl(methyl)amino]but-2-en-1-one
CID 161290954
(E)-1-[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 71208599
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one
CID 71208457
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 71208659
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 71208658
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclopropylamino)but-2-en-1-one
CID 71208832
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 71208236
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 71208984
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 71208165
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxetan-3-ylamino)but-2-en-1-one
CID 71208119
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208753
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208972

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 157288562) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.CN(C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CNC2CCCCC2)C1.
What is the InChIKey of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 BANHPBSELYDUPG-RYZPVKMPSA-N. The full InChI is InChI=1S/C33H39N7O2.2C32H37N7O2/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;33-31-29-30(23-15-17-27(18-16-23)41-26-12-5-2-6-13-26)37-39(32(29)36-22-35-31)25-11-8-20-38(21-25)28(40)14-7-19-34-24-9-3-1-4-10-24/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);2,5-7,12-18,22,24-25,34H,1,3-4,8-11,19-21H2,(H2,33,35,36)/b15-9+;13-8+;14-7+.
What are the key properties of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 1669.11 g/mol, XLogP of 16.82, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one;(E)-1-[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-[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 157288562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).