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

C19H23F4N7S — CID 153331319

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

1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (PubChem CID 153331319) has the molecular formula C19H23F4N7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.

Molecular Properties

• Compound Name: 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
• PubChem CID: 153331319
• Molecular Formula: C19H23F4N7S
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.17
• IUPAC Name: 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(F)(F)CC(CNSC)C3C)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C19H23F4N7S/c1-11-12(7-28-31-2)6-19(22,23)9-30(11)17-5-14(26-10-27-17)15-8-25-16(29-15)4-3-13(24)18(20)21/h3-5,8,10-12,18,24,28H,6-7,9H2,1-2H3,(H,25,29)/b4-3-,24-13-
• InChIKey: PZVOFEHVBRKBML-PXPRODKFSA-N
• XLogP: 3.88
• TPSA: 93.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine (CID 153331319) is 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine.

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

The canonical SMILES for 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(F)(F)CC(CNSC)C3C)ncn2)[nH]1)C(F)F.

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

The InChIKey is PZVOFEHVBRKBML-PXPRODKFSA-N. The full InChI is InChI=1S/C19H23F4N7S/c1-11-12(7-28-31-2)6-19(22,23)9-30(11)17-5-14(26-10-27-17)15-8-25-16(29-15)4-3-13(24)18(20)21/h3-5,8,10-12,18,24,28H,6-7,9H2,1-2H3,(H,25,29)/b4-3-,24-13-.

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

1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine has a molecular weight of 457.50 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 153331319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).