3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine

C70H92BrN21O8 — CID 159014146

About 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine

3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine (PubChem CID 159014146) has the molecular formula C70H92BrN21O8 and a molecular weight of 1436.56 g/mol. Its IUPAC name is 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine
• PubChem CID: 159014146
• Molecular Formula: C70H92BrN21O8
• Molecular Weight: 1436.56 g/mol
• Exact Mass: 1434.67
• IUPAC Name: 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine
• SMILES: CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCc1ccccc1.CC(CO)CNc1ncc(Oc2cc(NCC(O)CO)ncc2C(C)C)c(N)n1.CCCNc1ncc(Oc2cc(NCCO)ncc2C(C)C)c(N)n1.[2H]C#Cc1cc(Oc2cnc(C)nc2N)c(C(C)C)cn1
• InChI: InChI=1S/C19H20BrN5O.C19H30N6O4.C17H26N6O2.C15H16N4O/c1-12(2)14-10-22-17(20)8-15(14)26-16-11-24-19(21)25-18(16)23-9-13-6-4-3-5-7-13;1-11(2)14-7-22-17(21-6-13(28)10-27)4-15(14)29-16-8-24-19(25-18(16)20)23-5-12(3)9-26;1-4-5-20-17-22-10-14(16(18)23-17)25-13-8-15(19-6-7-24)21-9-12(13)11(2)3;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16/h3-8,10-12H,9H2,1-2H3,(H3,21,23,24,25);4,7-8,11-13,26-28H,5-6,9-10H2,1-3H3,(H,21,22)(H3,20,23,24,25);8-11,24H,4-7H2,1-3H3,(H,19,21)(H3,18,20,22,23);1,6-9H,2-4H3,(H2,16,17,19)/i;;;1D
• InChIKey: JSWHYTYLZFPXOQ-PBJKEDEQSA-N
• XLogP: 11.17
• TPSA: 436.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.56
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine?

The IUPAC name of 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine (CID 159014146) is 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine?

The canonical SMILES for 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine is CC(C)c1cnc(Br)cc1Oc1cnc(N)nc1NCc1ccccc1.CC(CO)CNc1ncc(Oc2cc(NCC(O)CO)ncc2C(C)C)c(N)n1.CCCNc1ncc(Oc2cc(NCCO)ncc2C(C)C)c(N)n1.[2H]C#Cc1cc(Oc2cnc(C)nc2N)c(C(C)C)cn1.

What is the InChIKey of 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine?

The InChIKey is JSWHYTYLZFPXOQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C19H20BrN5O.C19H30N6O4.C17H26N6O2.C15H16N4O/c1-12(2)14-10-22-17(20)8-15(14)26-16-11-24-19(21)25-18(16)23-9-13-6-4-3-5-7-13;1-11(2)14-7-22-17(21-6-13(28)10-27)4-15(14)29-16-8-24-19(25-18(16)20)23-5-12(3)9-26;1-4-5-20-17-22-10-14(16(18)23-17)25-13-8-15(19-6-7-24)21-9-12(13)11(2)3;1-5-11-6-13(12(7-18-11)9(2)3)20-14-8-17-10(4)19-15(14)16/h3-8,10-12H,9H2,1-2H3,(H3,21,23,24,25);4,7-8,11-13,26-28H,5-6,9-10H2,1-3H3,(H,21,22)(H3,20,23,24,25);8-11,24H,4-7H2,1-3H3,(H,19,21)(H3,18,20,22,23);1,6-9H,2-4H3,(H2,16,17,19)/i;;;1D.

What are the key properties of 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine?

3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine has a molecular weight of 1436.56 g/mol, XLogP of 11.17, 29 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-amino-2-[(3-hydroxy-2-methylpropyl)amino]pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]propane-1,2-diol;2-[[4-[4-amino-2-(propylamino)pyrimidin-5-yl]oxy-5-propan-2-yl-2-pyridinyl]amino]ethanol;4-N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidine-2,4-diamine;5-[[2-(2-deuterioethynyl)-5-propan-2-yl-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 159014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).