N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

C₄₃H₄₈Cl₂N₁₀O₃S — CID 158765439

About N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine

N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (PubChem CID 158765439) has the molecular formula C₄₃H₄₈Cl₂N₁₀O₃S and a molecular weight of 855.90 g/mol. Its IUPAC name is N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
• PubChem CID: 158765439
• Molecular Formula: C₄₃H₄₈Cl₂N₁₀O₃S
• Molecular Weight: 855.90 g/mol
• Exact Mass: 854.30
• IUPAC Name: N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine
• SMILES: CC(=O)Nc1ccc(CCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1C.Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1
• InChI: InChI=1S/C23H26ClN5O.C20H22ClN5O2S/c1-14-12-17(9-10-20(14)27-16(3)30)6-5-11-26-22-13-21(28-23(25)29-22)18-7-4-8-19(24)15(18)2;1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h4,7-10,12-13H,5-6,11H2,1-3H3,(H,27,30)(H3,25,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26)
• InChIKey: IPEURUNADGIFNG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 203.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.90
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The IUPAC name of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine (CID 158765439) is N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine.

What is the SMILES notation for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The canonical SMILES for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is CC(=O)Nc1ccc(CCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1C.Cc1c(Cl)cccc1-c1cc(NCCCc2ccc(S(C)(=O)=O)nc2)nc(N)n1.

What is the InChIKey of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

The InChIKey is IPEURUNADGIFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O.C20H22ClN5O2S/c1-14-12-17(9-10-20(14)27-16(3)30)6-5-11-26-22-13-21(28-23(25)29-22)18-7-4-8-19(24)15(18)2;1-13-15(6-3-7-16(13)21)17-11-18(26-20(22)25-17)23-10-4-5-14-8-9-19(24-12-14)29(2,27)28/h4,7-10,12-13H,5-6,11H2,1-3H3,(H,27,30)(H3,25,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,22,23,25,26).

What are the key properties of N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine?

N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine has a molecular weight of 855.90 g/mol, XLogP of 8.53, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]-2-methylphenyl]acetamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(6-methylsulfonyl-3-pyridinyl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158765439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158765439 — identifiers, structure, computed properties (public domain)

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