1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one

C54H61Cl3N16O7S2 — CID 158305760

About 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one

1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one (PubChem CID 158305760) has the molecular formula C54H61Cl3N16O7S2 and a molecular weight of 1222.72 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one
• PubChem CID: 158305760
• Molecular Formula: C54H61Cl3N16O7S2
• Molecular Weight: 1222.72 g/mol
• Exact Mass: 1220.38
• IUPAC Name: 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ncccc1S(C)(=O)=O.CS(=O)(=O)c1cccnc1N.Cc1cc(N)nc(C)n1.[2H]C([2H])([2H])CC(=O)c1cnc(Cl)cc1Cl.[2H]C([2H])([2H])CC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Cl
• InChI: InChI=1S/C20H22N6O3S.C14H15ClN4O.C8H7Cl2NO.C6H9N3.C6H8N2O2S/c1-5-16(27)14-11-22-18(26-19-9-12(2)23-13(3)24-19)10-15(14)25-20-17(30(4,28)29)7-6-8-21-20;1-4-12(20)10-7-16-13(6-11(10)15)19-14-5-8(2)17-9(3)18-14;1-2-7(12)5-4-11-8(10)3-6(5)9;1-4-3-6(7)9-5(2)8-4;1-11(9,10)5-3-2-4-8-6(5)7/h6-11H,5H2,1-4H3,(H2,21,22,23,24,25,26);5-7H,4H2,1-3H3,(H,16,17,18,19);3-4H,2H2,1H3;3H,1-2H3,(H2,7,8,9);2-4H,1H3,(H2,7,8)/i;2*1D3
• InChIKey: GNBFSGGGPPPYFE-IUEWMIJLSA-N
• XLogP: 10.57
• TPSA: 349.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.72
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one?

The IUPAC name of 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one (CID 158305760) is 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one.

What is the SMILES notation for 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one?

The canonical SMILES for 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one is CCC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Nc1ncccc1S(C)(=O)=O.CS(=O)(=O)c1cccnc1N.Cc1cc(N)nc(C)n1.[2H]C([2H])([2H])CC(=O)c1cnc(Cl)cc1Cl.[2H]C([2H])([2H])CC(=O)c1cnc(Nc2cc(C)nc(C)n2)cc1Cl.

What is the InChIKey of 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one?

The InChIKey is GNBFSGGGPPPYFE-IUEWMIJLSA-N. The full InChI is InChI=1S/C20H22N6O3S.C14H15ClN4O.C8H7Cl2NO.C6H9N3.C6H8N2O2S/c1-5-16(27)14-11-22-18(26-19-9-12(2)23-13(3)24-19)10-15(14)25-20-17(30(4,28)29)7-6-8-21-20;1-4-12(20)10-7-16-13(6-11(10)15)19-14-5-8(2)17-9(3)18-14;1-2-7(12)5-4-11-8(10)3-6(5)9;1-4-3-6(7)9-5(2)8-4;1-11(9,10)5-3-2-4-8-6(5)7/h6-11H,5H2,1-4H3,(H2,21,22,23,24,25,26);5-7H,4H2,1-3H3,(H,16,17,18,19);3-4H,2H2,1H3;3H,1-2H3,(H2,7,8,9);2-4H,1H3,(H2,7,8)/i;2*1D3;;.

What are the key properties of 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one?

1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one has a molecular weight of 1222.72 g/mol, XLogP of 10.57, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-6-[(2,6-dimethylpyrimidin-4-yl)amino]-3-pyridinyl]-3,3,3-trideuteriopropan-1-one;2,6-dimethylpyrimidin-4-amine;1-[6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-3-pyridinyl]propan-1-one;3-methylsulfonylpyridin-2-amine;3,3,3-trideuterio-1-(4,6-dichloro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 158305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).