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

C19H25F2N7OS — CID 139357690

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

N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide (PubChem CID 139357690) has the molecular formula C19H25F2N7OS and a molecular weight of 437.52 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-methylpiperidin-3-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
• PubChem CID: 139357690
• Molecular Formula: C19H25F2N7OS
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.18
• IUPAC Name: N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)CC(CNS(C)=O)C3)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C19H25F2N7OS/c1-12-5-13(7-26-30(2)29)10-28(9-12)18-6-15(24-11-25-18)16-8-23-17(27-16)4-3-14(22)19(20)21/h3-4,6,8,11-13,19,22,26H,5,7,9-10H2,1-2H3,(H,23,27)/b4-3-,22-14-
• InChIKey: XFNFPYZKHBIEFE-RSLFVMPLSA-N
• XLogP: 2.51
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylpiperidin-3-yl]methyl]methanesulfinamide?

The IUPAC name of N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide (CID 139357690) is N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide.

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-methylpiperidin-3-yl]methyl]methanesulfinamide?

The canonical SMILES for N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)CC(CNS(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-methylpiperidin-3-yl]methyl]methanesulfinamide?

The InChIKey is XFNFPYZKHBIEFE-RSLFVMPLSA-N. The full InChI is InChI=1S/C19H25F2N7OS/c1-12-5-13(7-26-30(2)29)10-28(9-12)18-6-15(24-11-25-18)16-8-23-17(27-16)4-3-14(22)19(20)21/h3-4,6,8,11-13,19,22,26H,5,7,9-10H2,1-2H3,(H,23,27)/b4-3-,22-14-.

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-methylpiperidin-3-yl]methyl]methanesulfinamide?

N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide has a molecular weight of 437.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylpiperidin-3-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139357690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).