N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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)

C87H82N24O9 — CID 157451264

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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)

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 157451264) has the molecular formula C87H82N24O9 and a molecular weight of 1607.77 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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: 157451264
• Molecular Formula: C87H82N24O9
• Molecular Weight: 1607.77 g/mol
• Exact Mass: 1606.67
• IUPAC Name: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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: CCC(=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
• InChI: InChI=1S/2C30H29N9O3.C27H24N6O3/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;1-3-23(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);4-17H,3H2,1-2H3,(H2,28,29,30)/b2*12-7+
• InChIKey: BSVGTUFJWOAJKV-PZNGMHCYSA-N
• XLogP: 11.02
• TPSA: 382.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.77
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 157451264) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 CCC(=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.

What is the InChIKey of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 BSVGTUFJWOAJKV-PZNGMHCYSA-N. The full InChI is InChI=1S/2C30H29N9O3.C27H24N6O3/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;1-3-23(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);4-17H,3H2,1-2H3,(H2,28,29,30)/b2*12-7+;.

What are the key properties of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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)?

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 1607.77 g/mol, XLogP of 11.02, 24 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpropanamide;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 157451264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).