2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane

C120H141Cl5F12IN29O18 — CID 159160119

About 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane

2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane (PubChem CID 159160119) has the molecular formula C120H141Cl5F12IN29O18 and a molecular weight of 2810.78 g/mol. Its IUPAC name is 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane.

Molecular Properties

• Compound Name: 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane
• PubChem CID: 159160119
• Molecular Formula: C120H141Cl5F12IN29O18
• Molecular Weight: 2810.78 g/mol
• Exact Mass: 2806.84
• IUPAC Name: 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane
• SMILES: C.C.C.C.C.C.C1CCOC1.C1CCOC1.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2ncc(N)c(NCc3c(F)cccc3F)n2)c(OC)c1.COc1ccc(CNc2ncc([N+](=O)[O-])c(NCc3c(F)cccc3F)n2)c(OC)c1.COc1ccc(CNc2ncc3[nH]c(=O)n(Cc4c(F)cccc4F)c3n2)c(OC)c1.ClCCl.NCc1c(F)cccc1F.Nc1ncc2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1.O=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Cl)nc1NCc1c(F)cccc1F.[2H]CI
• InChI: InChI=1S/C21H19F2N5O3.C20H19F2N5O4.C20H21F2N5O2.C12H9F2N5O.C11H7ClF2N4O2.C9H13NO2.C7H7F2N.C4HCl2N3O2.2C4H8O.CH2Cl2.CH3I.6CH4/c1-30-13-7-6-12(18(8-13)31-2)9-24-20-25-10-17-19(27-20)28(21(29)26-17)11-14-15(22)4-3-5-16(14)23;1-30-13-7-6-12(18(8-13)31-2)9-24-20-25-11-17(27(28)29)19(26-20)23-10-14-15(21)4-3-5-16(14)22;1-28-13-7-6-12(18(8-13)29-2)9-25-20-26-11-17(23)19(27-20)24-10-14-15(21)4-3-5-16(14)22;13-7-2-1-3-8(14)6(7)5-19-10-9(17-12(19)20)4-16-11(15)18-10;12-11-16-5-9(18(19)20)10(17-11)15-4-6-7(13)2-1-3-8(6)14;1-11-8-4-3-7(6-10)9(5-8)12-2;8-6-2-1-3-7(9)5(6)4-10;5-3-2(9(10)11)1-7-4(6)8-3;2*1-2-4-5-3-1;2-1-3;1-2;;;;;;/h3-8,10H,9,11H2,1-2H3,(H,26,29)(H,24,25,27);3-8,11H,9-10H2,1-2H3,(H2,23,24,25,26);3-8,11H,9-10,23H2,1-2H3,(H2,24,25,26,27);1-4H,5H2,(H,17,20)(H2,15,16,18);1-3,5H,4H2,(H,15,16,17);3-5H,6,10H2,1-2H3;1-3H,4,10H2;1H;2*1-4H2;1H2;1H3;6*1H4/i;;;;;;;;;;;1D
• InChIKey: KKJOQCOIAPDWDD-CQBHZWMSSA-N
• XLogP: 26.68
• TPSA: 628.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2810.78
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane?

The IUPAC name of 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane (CID 159160119) is 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane.

What is the SMILES notation for 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane?

The canonical SMILES for 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane is C.C.C.C.C.C.C1CCOC1.C1CCOC1.COc1ccc(CN)c(OC)c1.COc1ccc(CNc2ncc(N)c(NCc3c(F)cccc3F)n2)c(OC)c1.COc1ccc(CNc2ncc([N+](=O)[O-])c(NCc3c(F)cccc3F)n2)c(OC)c1.COc1ccc(CNc2ncc3[nH]c(=O)n(Cc4c(F)cccc4F)c3n2)c(OC)c1.ClCCl.NCc1c(F)cccc1F.Nc1ncc2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1.O=[N+]([O-])c1cnc(Cl)nc1Cl.O=[N+]([O-])c1cnc(Cl)nc1NCc1c(F)cccc1F.[2H]CI.

What is the InChIKey of 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane?

The InChIKey is KKJOQCOIAPDWDD-CQBHZWMSSA-N. The full InChI is InChI=1S/C21H19F2N5O3.C20H19F2N5O4.C20H21F2N5O2.C12H9F2N5O.C11H7ClF2N4O2.C9H13NO2.C7H7F2N.C4HCl2N3O2.2C4H8O.CH2Cl2.CH3I.6CH4/c1-30-13-7-6-12(18(8-13)31-2)9-24-20-25-10-17-19(27-20)28(21(29)26-17)11-14-15(22)4-3-5-16(14)23;1-30-13-7-6-12(18(8-13)31-2)9-24-20-25-11-17(27(28)29)19(26-20)23-10-14-15(21)4-3-5-16(14)22;1-28-13-7-6-12(18(8-13)29-2)9-25-20-26-11-17(23)19(27-20)24-10-14-15(21)4-3-5-16(14)22;13-7-2-1-3-8(14)6(7)5-19-10-9(17-12(19)20)4-16-11(15)18-10;12-11-16-5-9(18(19)20)10(17-11)15-4-6-7(13)2-1-3-8(6)14;1-11-8-4-3-7(6-10)9(5-8)12-2;8-6-2-1-3-7(9)5(6)4-10;5-3-2(9(10)11)1-7-4(6)8-3;2*1-2-4-5-3-1;2-1-3;1-2;;;;;;/h3-8,10H,9,11H2,1-2H3,(H,26,29)(H,24,25,27);3-8,11H,9-10H2,1-2H3,(H2,23,24,25,26);3-8,11H,9-10,23H2,1-2H3,(H2,24,25,26,27);1-4H,5H2,(H,17,20)(H2,15,16,18);1-3,5H,4H2,(H,15,16,17);3-5H,6,10H2,1-2H3;1-3H,4,10H2;1H;2*1-4H2;1H2;1H3;6*1H4/i;;;;;;;;;;;1D;;;;;;.

What are the key properties of 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane?

2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane has a molecular weight of 2810.78 g/mol, XLogP of 26.68, 35 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane is sourced from PubChem (CID 159160119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).