(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C65H64N14O4 — CID 157175687

About (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 157175687) has the molecular formula C65H64N14O4 and a molecular weight of 1105.32 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 157175687
• Molecular Formula: C65H64N14O4
• Molecular Weight: 1105.32 g/mol
• Exact Mass: 1104.52
• IUPAC Name: (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(C(=O)/C=C/CN(C)C1CC1)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1
• InChI: InChI=1S/C33H33N7O2.C32H31N7O2/c1-38(24-8-6-9-24)21-7-12-29(41)39(2)25-15-17-26(18-16-25)40-33-30(32(34)35-22-36-33)31(37-40)23-13-19-28(20-14-23)42-27-10-4-3-5-11-27;1-37(23-12-13-23)20-6-9-28(40)38(2)24-14-16-25(17-15-24)39-32-29(31(33)34-21-35-32)30(36-39)22-10-18-27(19-11-22)41-26-7-4-3-5-8-26/h3-5,7,10-20,22,24H,6,8-9,21H2,1-2H3,(H2,34,35,36);3-11,14-19,21,23H,12-13,20H2,1-2H3,(H2,33,34,35)/b12-7+;9-6+
• InChIKey: ANYZAIMRIMDKOA-WSTREUOQSA-N
• XLogP: 11.33
• TPSA: 204.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.32
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 157175687) is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CN(C(=O)/C=C/CN(C)C1CCC1)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.

What is the InChIKey of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is ANYZAIMRIMDKOA-WSTREUOQSA-N. The full InChI is InChI=1S/C33H33N7O2.C32H31N7O2/c1-38(24-8-6-9-24)21-7-12-29(41)39(2)25-15-17-26(18-16-25)40-33-30(32(34)35-22-36-33)31(37-40)23-13-19-28(20-14-23)42-27-10-4-3-5-11-27;1-37(23-12-13-23)20-6-9-28(40)38(2)24-14-16-25(17-15-24)39-32-29(31(33)34-21-35-32)30(36-39)22-10-18-27(19-11-22)41-26-7-4-3-5-8-26/h3-5,7,10-20,22,24H,6,8-9,21H2,1-2H3,(H2,34,35,36);3-11,14-19,21,23H,12-13,20H2,1-2H3,(H2,33,34,35)/b12-7+;9-6+.

What are the key properties of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?

(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 1105.32 g/mol, XLogP of 11.33, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 157175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).