6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine

C20H27F2N7S — CID 153331296

About 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine

6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine (PubChem CID 153331296) has the molecular formula C20H27F2N7S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine
• PubChem CID: 153331296
• Molecular Formula: C20H27F2N7S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.20
• IUPAC Name: 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(CNSC)C3)cc(NC)n2)[nH]1)C(F)F
• InChI: InChI=1S/C20H27F2N7S/c1-24-19-9-14(29-7-3-4-13(12-29)10-26-30-2)8-16(27-19)17-11-25-18(28-17)6-5-15(23)20(21)22/h5-6,8-9,11,13,20,23,26H,3-4,7,10,12H2,1-2H3,(H,24,27)(H,25,28)/b6-5-,23-15-
• InChIKey: NEIBVRTWQCNYKS-WXPRDHTMSA-N
• XLogP: 3.90
• TPSA: 92.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
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 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine?

The IUPAC name of 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine (CID 153331296) is 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine.

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

The canonical SMILES for 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(CNSC)C3)cc(NC)n2)[nH]1)C(F)F.

What is the InChIKey of 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine?

The InChIKey is NEIBVRTWQCNYKS-WXPRDHTMSA-N. The full InChI is InChI=1S/C20H27F2N7S/c1-24-19-9-14(29-7-3-4-13(12-29)10-26-30-2)8-16(27-19)17-11-25-18(28-17)6-5-15(23)20(21)22/h5-6,8-9,11,13,20,23,26H,3-4,7,10,12H2,1-2H3,(H,24,27)(H,25,28)/b6-5-,23-15-.

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

6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine has a molecular weight of 435.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-N-methyl-4-[3-[(methylsulfanylamino)methyl]piperidin-1-yl]pyridin-2-amine is sourced from PubChem (CID 153331296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).