N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline

C50H57ClN8O8S2 — CID 160890986

About N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline

N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline (PubChem CID 160890986) has the molecular formula C50H57ClN8O8S2 and a molecular weight of 997.64 g/mol. Its IUPAC name is N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline.

Molecular Properties

• Compound Name: N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline
• PubChem CID: 160890986
• Molecular Formula: C50H57ClN8O8S2
• Molecular Weight: 997.64 g/mol
• Exact Mass: 996.34
• IUPAC Name: N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline
• SMILES: C=CC(=O)Cc1cccc(Nc2nc(Cc3ccccc3OCCCS(C)(=O)=O)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.CS(=O)(=O)CCCOc1ccccc1N
• InChI: InChI=1S/C26H29N3O4S.C14H13ClN4O.C10H15NO3S/c1-4-23(30)16-20-9-7-11-22(15-20)28-26-19(2)18-27-25(29-26)17-21-10-5-6-12-24(21)33-13-8-14-34(3,31)32;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;1-15(12,13)8-4-7-14-10-6-3-2-5-9(10)11/h4-7,9-12,15,18H,1,8,13-14,16-17H2,2-3H3,(H,27,28,29);3-8H,1H2,2H3,(H,17,20)(H,16,18,19);2-3,5-6H,4,7-8,11H2,1H3
• InChIKey: SOGNWGOAOZZKDO-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 234.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.64
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline?

The IUPAC name of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline (CID 160890986) is N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline.

What is the SMILES notation for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline?

The canonical SMILES for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline is C=CC(=O)Cc1cccc(Nc2nc(Cc3ccccc3OCCCS(C)(=O)=O)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.CS(=O)(=O)CCCOc1ccccc1N.

What is the InChIKey of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline?

The InChIKey is SOGNWGOAOZZKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S.C14H13ClN4O.C10H15NO3S/c1-4-23(30)16-20-9-7-11-22(15-20)28-26-19(2)18-27-25(29-26)17-21-10-5-6-12-24(21)33-13-8-14-34(3,31)32;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;1-15(12,13)8-4-7-14-10-6-3-2-5-9(10)11/h4-7,9-12,15,18H,1,8,13-14,16-17H2,2-3H3,(H,27,28,29);3-8H,1H2,2H3,(H,17,20)(H,16,18,19);2-3,5-6H,4,7-8,11H2,1H3.

What are the key properties of N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline?

N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline has a molecular weight of 997.64 g/mol, XLogP of 8.62, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;1-[3-[[5-methyl-2-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;2-(3-methylsulfonylpropoxy)aniline is sourced from PubChem (CID 160890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).