6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)

C116H102N30O12 — CID 157162208

About 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)

6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide) (PubChem CID 157162208) has the molecular formula C116H102N30O12 and a molecular weight of 2108.29 g/mol. Its IUPAC name is 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide).

Molecular Properties

• Compound Name: 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)
• PubChem CID: 157162208
• Molecular Formula: C116H102N30O12
• Molecular Weight: 2108.29 g/mol
• Exact Mass: 2106.83
• IUPAC Name: 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)
• SMILES: C=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.[C-]#[N+]/C(=C\c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)CC
• InChI: InChI=1S/2C30H29N9O3.C29H22N6O3.C27H22N6O3/c2*1-36(20-13-14-20)15-7-12-25(40)37(2)21-8-6-9-22(16-21)38-28-26(27(31)34-19-35-28)39(30(38)41)29-32-17-24(18-33-29)42-23-10-4-3-5-11-23;1-3-25(36)24(31-2)17-19-8-7-9-21(16-19)35-28-26(27(30)32-18-33-28)34(29(35)37)20-12-14-23(15-13-20)38-22-10-5-4-6-11-22;1-3-23(34)31(2)19-8-7-9-20(16-19)33-26-24(25(28)29-17-30-26)32(27(33)35)18-12-14-22(15-13-18)36-21-10-5-4-6-11-21/h2*3-12,16-20H,13-15H2,1-2H3,(H2,31,34,35);4-18H,3H2,1H3,(H2,30,32,33);3-17H,1H2,2H3,(H2,28,29,30)/b2*12-7+;24-17-
• InChIKey: AMMVPUIGHDGQFT-ZOAIHLAUSA-N
• XLogP: 15.98
• TPSA: 492.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.29
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)?

The IUPAC name of 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide) (CID 157162208) is 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide).

What is the SMILES notation for 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)?

The canonical SMILES for 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide) is C=CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ncc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.[C-]#[N+]/C(=C\c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(=O)CC.

What is the InChIKey of 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)?

The InChIKey is AMMVPUIGHDGQFT-ZOAIHLAUSA-N. The full InChI is InChI=1S/2C30H29N9O3.C29H22N6O3.C27H22N6O3/c2*1-36(20-13-14-20)15-7-12-25(40)37(2)21-8-6-9-22(16-21)38-28-26(27(31)34-19-35-28)39(30(38)41)29-32-17-24(18-33-29)42-23-10-4-3-5-11-23;1-3-25(36)24(31-2)17-19-8-7-9-21(16-19)35-28-26(27(30)32-18-33-28)34(29(35)37)20-12-14-23(15-13-20)38-22-10-5-4-6-11-22;1-3-23(34)31(2)19-8-7-9-20(16-19)33-26-24(25(28)29-17-30-26)32(27(33)35)18-12-14-22(15-13-18)36-21-10-5-4-6-11-21/h2*3-12,16-20H,13-15H2,1-2H3,(H2,31,34,35);4-18H,3H2,1H3,(H2,30,32,33);3-17H,1H2,2H3,(H2,28,29,30)/b2*12-7+;24-17-;.

What are the key properties of 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide)?

6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide) has a molecular weight of 2108.29 g/mol, XLogP of 15.98, 31 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[3-[(Z)-2-isocyano-3-oxopent-1-enyl]phenyl]-7-(4-phenoxyphenyl)purin-8-one;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylprop-2-enamide;bis((E)-N-[3-[6-amino-8-oxo-7-(5-phenoxypyrimidin-2-yl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide) is sourced from PubChem (CID 157162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).