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

C18H24F2N8S — CID 153331168

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

1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine (PubChem CID 153331168) has the molecular formula C18H24F2N8S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
• PubChem CID: 153331168
• Molecular Formula: C18H24F2N8S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.18
• IUPAC Name: 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)NC(CNSC)C3)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C18H24F2N8S/c1-11-8-28(9-12(26-11)6-25-29-2)17-5-14(23-10-24-17)15-7-22-16(27-15)4-3-13(21)18(19)20/h3-5,7,10-12,18,21,25-26H,6,8-9H2,1-2H3,(H,22,27)/b4-3-,21-13-
• InChIKey: UGMOCENXVPYLNU-NYQVKWDSSA-N
• XLogP: 2.20
• TPSA: 105.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine (CID 153331168) is 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine.

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

The canonical SMILES for 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)NC(CNSC)C3)ncn2)[nH]1)C(F)F.

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

The InChIKey is UGMOCENXVPYLNU-NYQVKWDSSA-N. The full InChI is InChI=1S/C18H24F2N8S/c1-11-8-28(9-12(26-11)6-25-29-2)17-5-14(23-10-24-17)15-7-22-16(27-15)4-3-13(21)18(19)20/h3-5,7,10-12,18,21,25-26H,6,8-9H2,1-2H3,(H,22,27)/b4-3-,21-13-.

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

1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine has a molecular weight of 422.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 153331168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).