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

C18H23F2N7O2S — CID 139357533

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

N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide (PubChem CID 139357533) has the molecular formula C18H23F2N7O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide
• PubChem CID: 139357533
• Molecular Formula: C18H23F2N7O2S
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.16
• IUPAC Name: N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CCOC(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C18H23F2N7O2S/c1-11-15(9-25-30(2)28)29-6-5-27(11)17-7-13(23-10-24-17)14-8-22-16(26-14)4-3-12(21)18(19)20/h3-4,7-8,10-11,15,18,21,25H,5-6,9H2,1-2H3,(H,22,26)/b4-3-,21-12-
• InChIKey: BLSDDVDPWBCAIP-NPFQSNKDSA-N
• XLogP: 1.64
• TPSA: 119.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide (CID 139357533) is N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide.

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

The canonical SMILES for N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCOC(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F.

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

The InChIKey is BLSDDVDPWBCAIP-NPFQSNKDSA-N. The full InChI is InChI=1S/C18H23F2N7O2S/c1-11-15(9-25-30(2)28)29-6-5-27(11)17-7-13(23-10-24-17)14-8-22-16(26-14)4-3-12(21)18(19)20/h3-4,7-8,10-11,15,18,21,25H,5-6,9H2,1-2H3,(H,22,26)/b4-3-,21-12-.

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

N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide has a molecular weight of 439.49 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139357533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).