2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide

C28H33BrN6O3S — CID 175246738

About 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide

2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide (PubChem CID 175246738) has the molecular formula C28H33BrN6O3S and a molecular weight of 613.58 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 175246738
• Molecular Formula: C28H33BrN6O3S
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.15
• IUPAC Name: 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
• SMILES: C=CC(c1ccccc1Br)S(=O)(=O)c1ncccc1C(=O)NC1CCC(Nc2nc(C)cc(N(C)C)n2)CC1
• InChI: InChI=1S/C28H33BrN6O3S/c1-5-24(21-9-6-7-11-23(21)29)39(37,38)27-22(10-8-16-30-27)26(36)32-19-12-14-20(15-13-19)33-28-31-18(2)17-25(34-28)35(3)4/h5-11,16-17,19-20,24H,1,12-15H2,2-4H3,(H,32,36)(H,31,33,34)
• InChIKey: JFCBGOUARSZULO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide (CID 175246738) is 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide is C=CC(c1ccccc1Br)S(=O)(=O)c1ncccc1C(=O)NC1CCC(Nc2nc(C)cc(N(C)C)n2)CC1.

What is the InChIKey of 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is JFCBGOUARSZULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O3S/c1-5-24(21-9-6-7-11-23(21)29)39(37,38)27-22(10-8-16-30-27)26(36)32-19-12-14-20(15-13-19)33-28-31-18(2)17-25(34-28)35(3)4/h5-11,16-17,19-20,24H,1,12-15H2,2-4H3,(H,32,36)(H,31,33,34).

What are the key properties of 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide?

2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 613.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 175246738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).