2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine

C143H121FN30O8 — CID 158047268

About 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine

2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine (PubChem CID 158047268) has the molecular formula C143H121FN30O8 and a molecular weight of 2406.74 g/mol. Its IUPAC name is 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine.

Molecular Properties

• Compound Name: 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine
• PubChem CID: 158047268
• Molecular Formula: C143H121FN30O8
• Molecular Weight: 2406.74 g/mol
• Exact Mass: 2405.00
• IUPAC Name: 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine
• SMILES: C#Cc1cccc(Cc2nccc(Nc3ccc4[nH]ccc4c3)n2)c1.C#Cc1cccc(Nc2nccc(Nc3ccc4nc(C)oc4c3)n2)c1.COc1cccc(Cc2ncc(C)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.COc1cccc(Cc2ncc(F)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.COc1cccc(Cc2nccc(Nc3ccc4nc(C)oc4c3)n2)c1.COc1cccc(Oc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1.[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc[nH]c4c3)n2)c1
• InChI: InChI=1S/C22H22N4O.C21H19FN4O.C21H16N4.C20H15N5O.C20H18N4O2.C20H17N3O3.C19H14N6/c1-14-13-23-21(11-16-5-4-6-19(10-16)27-3)26-22(14)25-18-7-8-20-17(12-18)9-15(2)24-20;1-13-8-15-11-16(6-7-19(15)24-13)25-21-18(22)12-23-20(26-21)10-14-4-3-5-17(9-14)27-2;1-2-15-4-3-5-16(12-15)13-21-23-11-9-20(25-21)24-18-6-7-19-17(14-18)8-10-22-19;1-3-14-5-4-6-15(11-14)24-20-21-10-9-19(25-20)23-16-7-8-17-18(12-16)26-13(2)22-17;1-13-22-17-7-6-15(12-18(17)26-13)23-19-8-9-21-20(24-19)11-14-4-3-5-16(10-14)25-2;1-13-10-14-11-17(6-7-18(14)22-13)25-19-8-9-21-20(23-19)26-16-5-3-4-15(12-16)24-2;1-20-14-4-2-3-13(9-14)10-19-21-8-7-18(25-19)24-15-5-6-16-17(11-15)23-12-22-16/h4-10,12-13,24H,11H2,1-3H3,(H,23,25,26);3-9,11-12,24H,10H2,1-2H3,(H,23,25,26);1,3-12,14,22H,13H2,(H,23,24,25);1,4-12H,2H3,(H2,21,23,24,25);3-10,12H,11H2,1-2H3,(H,21,23,24);3-12,22H,1-2H3;2-9,11-12H,10H2,(H,22,23)(H,21,24,25)
• InChIKey: FJBIZMSBFOIVNA-UHFFFAOYSA-N
• XLogP: 31.70
• TPSA: 468.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2406.74
LogP ≤ 5	31.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine?

The IUPAC name of 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine (CID 158047268) is 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine.

What is the SMILES notation for 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine?

The canonical SMILES for 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine is C#Cc1cccc(Cc2nccc(Nc3ccc4[nH]ccc4c3)n2)c1.C#Cc1cccc(Nc2nccc(Nc3ccc4nc(C)oc4c3)n2)c1.COc1cccc(Cc2ncc(C)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.COc1cccc(Cc2ncc(F)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.COc1cccc(Cc2nccc(Nc3ccc4nc(C)oc4c3)n2)c1.COc1cccc(Oc2nccc(Oc3ccc4[nH]c(C)cc4c3)n2)c1.[C-]#[N+]c1cccc(Cc2nccc(Nc3ccc4nc[nH]c4c3)n2)c1.

What is the InChIKey of 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine?

The InChIKey is FJBIZMSBFOIVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.C21H19FN4O.C21H16N4.C20H15N5O.C20H18N4O2.C20H17N3O3.C19H14N6/c1-14-13-23-21(11-16-5-4-6-19(10-16)27-3)26-22(14)25-18-7-8-20-17(12-18)9-15(2)24-20;1-13-8-15-11-16(6-7-19(15)24-13)25-21-18(22)12-23-20(26-21)10-14-4-3-5-17(9-14)27-2;1-2-15-4-3-5-16(12-15)13-21-23-11-9-20(25-21)24-18-6-7-19-17(14-18)8-10-22-19;1-3-14-5-4-6-15(11-14)24-20-21-10-9-19(25-20)23-16-7-8-17-18(12-16)26-13(2)22-17;1-13-22-17-7-6-15(12-18(17)26-13)23-19-8-9-21-20(24-19)11-14-4-3-5-16(10-14)25-2;1-13-10-14-11-17(6-7-18(14)22-13)25-19-8-9-21-20(23-19)26-16-5-3-4-15(12-16)24-2;1-20-14-4-2-3-13(9-14)10-19-21-8-7-18(25-19)24-15-5-6-16-17(11-15)23-12-22-16/h4-10,12-13,24H,11H2,1-3H3,(H,23,25,26);3-9,11-12,24H,10H2,1-2H3,(H,23,25,26);1,3-12,14,22H,13H2,(H,23,24,25);1,4-12H,2H3,(H2,21,23,24,25);3-10,12H,11H2,1-2H3,(H,21,23,24);3-12,22H,1-2H3;2-9,11-12H,10H2,(H,22,23)(H,21,24,25).

What are the key properties of 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine?

2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine has a molecular weight of 2406.74 g/mol, XLogP of 31.70, 32 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-ethynylphenyl)-4-N-(2-methyl-1,3-benzoxazol-6-yl)pyrimidine-2,4-diamine;N-[2-[(3-ethynylphenyl)methyl]pyrimidin-4-yl]-1H-indol-5-amine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-isocyanophenyl)methyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine;5-[2-(3-methoxyphenoxy)pyrimidin-4-yl]oxy-2-methyl-1H-indole;N-[2-[(3-methoxyphenyl)methyl]-5-methylpyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 158047268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).