(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

C94H107N21O6 — CID 161290954

About (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

(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 (PubChem CID 161290954) has the molecular formula C94H107N21O6 and a molecular weight of 1627.03 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-(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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161290954
• Molecular Formula: C94H107N21O6
• Molecular Weight: 1627.03 g/mol
• Exact Mass: 1625.87
• IUPAC Name: (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
• SMILES: CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CNC2CCCC2)C1
• InChI: InChI=1S/C32H37N7O2.2C31H35N7O2/c1-37(24-9-5-6-10-24)19-8-14-28(40)38-20-7-11-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-15-17-27(18-16-23)41-26-12-3-2-4-13-26;1-36(23-8-5-6-9-23)18-7-12-27(39)37-19-17-24(20-37)38-31-28(30(32)33-21-34-31)29(35-38)22-13-15-26(16-14-22)40-25-10-3-2-4-11-25;32-30-28-29(22-14-16-26(17-15-22)40-25-11-2-1-3-12-25)36-38(31(28)35-21-34-30)24-10-7-19-37(20-24)27(39)13-6-18-33-23-8-4-5-9-23/h2-4,8,12-18,22,24-25H,5-7,9-11,19-21H2,1H3,(H2,33,34,35);2-4,7,10-16,21,23-24H,5-6,8-9,17-20H2,1H3,(H2,32,33,34);1-3,6,11-17,21,23-24,33H,4-5,7-10,18-20H2,(H2,32,34,35)/b14-8+;12-7+;13-6+/t25-;2*24-/m111/s1
• InChIKey: VGIKHTXPWNWCCG-NDHSVCJJSA-N
• XLogP: 15.65
• TPSA: 315.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.03
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

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-(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?

The IUPAC name of (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) is (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.

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-(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?

The canonical SMILES for (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 is CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/CNC2CCCC2)C1.

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-(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?

The InChIKey is VGIKHTXPWNWCCG-NDHSVCJJSA-N. The full InChI is InChI=1S/C32H37N7O2.2C31H35N7O2/c1-37(24-9-5-6-10-24)19-8-14-28(40)38-20-7-11-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-15-17-27(18-16-23)41-26-12-3-2-4-13-26;1-36(23-8-5-6-9-23)18-7-12-27(39)37-19-17-24(20-37)38-31-28(30(32)33-21-34-31)29(35-38)22-13-15-26(16-14-22)40-25-10-3-2-4-11-25;32-30-28-29(22-14-16-26(17-15-22)40-25-11-2-1-3-12-25)36-38(31(28)35-21-34-30)24-10-7-19-37(20-24)27(39)13-6-18-33-23-8-4-5-9-23/h2-4,8,12-18,22,24-25H,5-7,9-11,19-21H2,1H3,(H2,33,34,35);2-4,7,10-16,21,23-24H,5-6,8-9,17-20H2,1H3,(H2,32,33,34);1-3,6,11-17,21,23-24,33H,4-5,7-10,18-20H2,(H2,32,34,35)/b14-8+;12-7+;13-6+/t25-;2*24-/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-(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?

(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 has a molecular weight of 1627.03 g/mol, XLogP of 15.65, 24 rotatable bonds, 4 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-(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 is sourced from PubChem (CID 161290954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).