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

C19H26F2N8OS — CID 139358180

IUPACN-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)NC(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H26F2N8OS/c1-11-9-29(12(2)15(27-11)8-26-31(3)30)18-6-14(24-10-25-18)16-7-23-17(28-16)5-4-13(22)19(20)21/h4-7,10-12,15,19,22,26-27H,8-9H2,1-3H3,(H,23,28)/b5-4-,22-13-
InChIKeyKONHXNVDDFGQGB-HNVAWHGLSA-N
MW452.54 g/mol
LogP1.60
Rot. Bonds8

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

N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide (PubChem CID 139358180) has the molecular formula C19H26F2N8OS and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide
PubChem CID139358180
Molecular FormulaC19H26F2N8OS
Molecular Weight452.54 g/mol
Exact Mass452.19
IUPAC NameN-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)NC(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H26F2N8OS/c1-11-9-29(12(2)15(27-11)8-26-31(3)30)18-6-14(24-10-25-18)16-7-23-17(28-16)5-4-13(22)19(20)21/h4-7,10-12,15,19,22,26-27H,8-9H2,1-3H3,(H,23,28)/b5-4-,22-13-
InChIKeyKONHXNVDDFGQGB-HNVAWHGLSA-N
XLogP1.60
TPSA122.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide (CID 139358180) is N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(C)NC(CNS(C)=O)C3C)ncn2)[nH]1)C(F)F.
What is the InChIKey of N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide?
The InChIKey is KONHXNVDDFGQGB-HNVAWHGLSA-N. The full InChI is InChI=1S/C19H26F2N8OS/c1-11-9-29(12(2)15(27-11)8-26-31(3)30)18-6-14(24-10-25-18)16-7-23-17(28-16)5-4-13(22)19(20)21/h4-7,10-12,15,19,22,26-27H,8-9H2,1-3H3,(H,23,28)/b5-4-,22-13-.
What are the key properties of N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide?
N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide has a molecular weight of 452.54 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).