6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol

C64H66N14O7 — CID 157244897

About 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol

6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol (PubChem CID 157244897) has the molecular formula C64H66N14O7 and a molecular weight of 1143.32 g/mol. Its IUPAC name is 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol.

Molecular Properties

• Compound Name: 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol
• PubChem CID: 157244897
• Molecular Formula: C64H66N14O7
• Molecular Weight: 1143.32 g/mol
• Exact Mass: 1142.52
• IUPAC Name: 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol
• SMILES: CN(C(=O)/C=C/CN1CCCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.OC(O)/C=C/CN1CCCC1
• InChI: InChI=1S/C32H31N7O3.C24H20N6O2.C8H15NO2/c1-36(28(40)13-8-20-37-18-5-6-19-37)24-9-7-10-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-14-16-27(17-15-23)42-26-11-3-2-4-12-26;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;10-8(11)4-3-7-9-5-1-2-6-9/h2-4,7-17,21-22H,5-6,18-20H2,1H3,(H2,33,34,35);2-15,26H,1H3,(H2,25,27,28);3-4,8,10-11H,1-2,5-7H2/b13-8+;;4-3+
• InChIKey: AVQJKTNIOKPPBB-QOZOJFGRSA-N
• XLogP: 8.50
• TPSA: 255.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.32
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol?

The IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol (CID 157244897) is 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol.

What is the SMILES notation for 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol?

The canonical SMILES for 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol is CN(C(=O)/C=C/CN1CCCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.OC(O)/C=C/CN1CCCC1.

What is the InChIKey of 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol?

The InChIKey is AVQJKTNIOKPPBB-QOZOJFGRSA-N. The full InChI is InChI=1S/C32H31N7O3.C24H20N6O2.C8H15NO2/c1-36(28(40)13-8-20-37-18-5-6-19-37)24-9-7-10-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-14-16-27(17-15-23)42-26-11-3-2-4-12-26;1-26-16-6-5-7-18(14-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-10-12-20(13-11-17)32-19-8-3-2-4-9-19;10-8(11)4-3-7-9-5-1-2-6-9/h2-4,7-17,21-22H,5-6,18-20H2,1H3,(H2,33,34,35);2-15,26H,1H3,(H2,25,27,28);3-4,8,10-11H,1-2,5-7H2/b13-8+;;4-3+.

What are the key properties of 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol?

6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol has a molecular weight of 1143.32 g/mol, XLogP of 8.50, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[3-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-pyrrolidin-1-ylbut-2-enamide;(E)-4-pyrrolidin-1-ylbut-2-ene-1,1-diol is sourced from PubChem (CID 157244897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).