N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide

C19H25F2N7O3S — CID 139358569

About N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide

N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide (PubChem CID 139358569) has the molecular formula C19H25F2N7O3S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
• PubChem CID: 139358569
• Molecular Formula: C19H25F2N7O3S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.17
• IUPAC Name: N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CNS(C)(=O)=O)CC(C)(O)C3)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C19H25F2N7O3S/c1-19(29)6-12(7-26-32(2,30)31)9-28(10-19)17-5-14(24-11-25-17)15-8-23-16(27-15)4-3-13(22)18(20)21/h3-5,8,11-12,18,22,26,29H,6-7,9-10H2,1-2H3,(H,23,27)/b4-3-,22-13-
• InChIKey: WMGLVNDATKIJPK-ILXJMCGNSA-N
• XLogP: 1.29
• TPSA: 147.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide (CID 139358569) is N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CNS(C)(=O)=O)CC(C)(O)C3)ncn2)[nH]1)C(F)F.

What is the InChIKey of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide?

The InChIKey is WMGLVNDATKIJPK-ILXJMCGNSA-N. The full InChI is InChI=1S/C19H25F2N7O3S/c1-19(29)6-12(7-26-32(2,30)31)9-28(10-19)17-5-14(24-11-25-17)15-8-23-16(27-15)4-3-13(22)18(20)21/h3-5,8,11-12,18,22,26,29H,6-7,9-10H2,1-2H3,(H,23,27)/b4-3-,22-13-.

What are the key properties of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide?

N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 469.52 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139358569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).