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

C21H29F2N7O — CID 139357639

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

[1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol (PubChem CID 139357639) has the molecular formula C21H29F2N7O and a molecular weight of 433.51 g/mol. Its IUPAC name is [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol
• PubChem CID: 139357639
• Molecular Formula: C21H29F2N7O
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.24
• IUPAC Name: [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol
• SMILES: [H]/N=C(/C=C\c1ncc(-c2cc(N3CCN(C(C)(C)C)C(CO)C3C)ncn2)[nH]1)C(F)F
• InChI: InChI=1S/C21H29F2N7O/c1-13-17(11-31)30(21(2,3)4)8-7-29(13)19-9-15(26-12-27-19)16-10-25-18(28-16)6-5-14(24)20(22)23/h5-6,9-10,12-13,17,20,24,31H,7-8,11H2,1-4H3,(H,25,28)/b6-5-,24-14-
• InChIKey: LUNBCKQTKVPBJJ-YWVCORJISA-N
• XLogP: 2.83
• TPSA: 105.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	2.83
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 [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol?

The IUPAC name of [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol (CID 139357639) is [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol.

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

The canonical SMILES for [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCN(C(C)(C)C)C(CO)C3C)ncn2)[nH]1)C(F)F.

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

The InChIKey is LUNBCKQTKVPBJJ-YWVCORJISA-N. The full InChI is InChI=1S/C21H29F2N7O/c1-13-17(11-31)30(21(2,3)4)8-7-29(13)19-9-15(26-12-27-19)16-10-25-18(28-16)6-5-14(24)20(22)23/h5-6,9-10,12-13,17,20,24,31H,7-8,11H2,1-4H3,(H,25,28)/b6-5-,24-14-.

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

[1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol has a molecular weight of 433.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tert-butyl-4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 139357639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).