(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide

C46H52N12O6 — CID 157198179

About (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide

(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide (PubChem CID 157198179) has the molecular formula C46H52N12O6 and a molecular weight of 869.00 g/mol. Its IUPAC name is (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide.

Molecular Properties

• Compound Name: (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide
• PubChem CID: 157198179
• Molecular Formula: C46H52N12O6
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.41
• IUPAC Name: (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)/C=C/C(=O)Nc4cc(Nc5nccc(-c6cn(C)c7ccccc67)n5)c(OC)cc4N(C)CCN(C)C)cc3)c2n1
• InChI: InChI=1S/C46H52N12O6/c1-55(2)21-22-56(3)38-26-39(63-6)36(51-44-48-20-19-34(50-44)33-28-57(4)37-10-8-7-9-32(33)37)25-35(38)49-40(60)18-17-31(59)16-15-29-11-13-30(14-12-29)27-58-43-41(52-46(58)61)42(47)53-45(54-43)64-24-23-62-5/h7-14,17-20,25-26,28H,15-16,21-24,27H2,1-6H3,(H,49,60)(H,52,61)(H2,47,53,54)(H,48,50,51)/b18-17+
• InChIKey: NIHMWUXGZWBWJI-ISLYRVAYSA-N
• XLogP: 5.17
• TPSA: 212.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide?

The IUPAC name of (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide (CID 157198179) is (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide.

What is the SMILES notation for (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide?

The canonical SMILES for (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)/C=C/C(=O)Nc4cc(Nc5nccc(-c6cn(C)c7ccccc67)n5)c(OC)cc4N(C)CCN(C)C)cc3)c2n1.

What is the InChIKey of (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide?

The InChIKey is NIHMWUXGZWBWJI-ISLYRVAYSA-N. The full InChI is InChI=1S/C46H52N12O6/c1-55(2)21-22-56(3)38-26-39(63-6)36(51-44-48-20-19-34(50-44)33-28-57(4)37-10-8-7-9-32(33)37)25-35(38)49-40(60)18-17-31(59)16-15-29-11-13-30(14-12-29)27-58-43-41(52-46(58)61)42(47)53-45(54-43)64-24-23-62-5/h7-14,17-20,25-26,28H,15-16,21-24,27H2,1-6H3,(H,49,60)(H,52,61)(H2,47,53,54)(H,48,50,51)/b18-17+.

What are the key properties of (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide?

(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide has a molecular weight of 869.00 g/mol, XLogP of 5.17, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide is sourced from PubChem (CID 157198179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).