2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane

C79H67Cl2F6N21O9 — CID 157339457

About 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane

2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane (PubChem CID 157339457) has the molecular formula C79H67Cl2F6N21O9 and a molecular weight of 1639.44 g/mol. Its IUPAC name is 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane.

Molecular Properties

• Compound Name: 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane
• PubChem CID: 157339457
• Molecular Formula: C79H67Cl2F6N21O9
• Molecular Weight: 1639.44 g/mol
• Exact Mass: 1637.47
• IUPAC Name: 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane
• SMILES: C.C1CCOC1.ClCCl.[C-]#[N+]c1ccc(N)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1.[C-]#[N+]c1ccc(NCc2ccc(OC)cc2OC)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6c(F)cc(F)cc65)c4n3)c2c1
• InChI: InChI=1S/C30H25F2N7O4.C22H13F2N7O2.C21H15F2N7O2.C4H8O.CH2Cl2.CH4/c1-33-18-5-7-22(34-14-16-4-6-19(41-2)13-26(16)42-3)23(12-18)36-29-35-15-24-28(38-29)39(30(40)37-24)25-8-9-43-27-20(25)10-17(31)11-21(27)32;1-25-12-2-3-15-18(8-12)30(10-27-15)21-26-9-16-20(29-21)31(22(32)28-16)17-4-5-33-19-13(17)6-11(23)7-14(19)24;1-25-11-2-3-14(24)15(8-11)27-20-26-9-16-19(29-20)30(21(31)28-16)17-4-5-32-18-12(17)6-10(22)7-13(18)23;1-2-4-5-3-1;2-1-3;/h4-7,10-13,15,25,34H,8-9,14H2,2-3H3,(H,37,40)(H,35,36,38);2-3,6-10,17H,4-5H2,(H,28,32);2-3,6-9,17H,4-5,24H2,(H,28,31)(H,26,27,29);1-4H2;1H2;1H4
• InChIKey: BGFNOQNZPDZWFL-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 339.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.44
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane?

The IUPAC name of 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane (CID 157339457) is 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane.

What is the SMILES notation for 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane?

The canonical SMILES for 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane is C.C1CCOC1.ClCCl.[C-]#[N+]c1ccc(N)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1.[C-]#[N+]c1ccc(NCc2ccc(OC)cc2OC)c(Nc2ncc3[nH]c(=O)n(C4CCOc5c(F)cc(F)cc54)c3n2)c1.[C-]#[N+]c1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOc6c(F)cc(F)cc65)c4n3)c2c1.

What is the InChIKey of 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane?

The InChIKey is BGFNOQNZPDZWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N7O4.C22H13F2N7O2.C21H15F2N7O2.C4H8O.CH2Cl2.CH4/c1-33-18-5-7-22(34-14-16-4-6-19(41-2)13-26(16)42-3)23(12-18)36-29-35-15-24-28(38-29)39(30(40)37-24)25-8-9-43-27-20(25)10-17(31)11-21(27)32;1-25-12-2-3-15-18(8-12)30(10-27-15)21-26-9-16-20(29-21)31(22(32)28-16)17-4-5-33-19-13(17)6-11(23)7-14(19)24;1-25-11-2-3-14(24)15(8-11)27-20-26-9-16-19(29-20)30(21(31)28-16)17-4-5-32-18-12(17)6-10(22)7-13(18)23;1-2-4-5-3-1;2-1-3;/h4-7,10-13,15,25,34H,8-9,14H2,2-3H3,(H,37,40)(H,35,36,38);2-3,6-10,17H,4-5H2,(H,28,32);2-3,6-9,17H,4-5,24H2,(H,28,31)(H,26,27,29);1-4H2;1H2;1H4.

What are the key properties of 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane?

2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane has a molecular weight of 1639.44 g/mol, XLogP of 15.85, 13 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-isocyanoanilino)-9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one;dichloromethane;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-[2-[(2,4-dimethoxyphenyl)methylamino]-5-isocyanoanilino]-7H-purin-8-one;9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;methane;oxolane is sourced from PubChem (CID 157339457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).