N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide

C20H25F2N7OS — CID 139358130

IUPACN-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC4(CC4)C(CNS(C)=O)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H25F2N7OS/c1-31(30)27-9-13-11-29(7-6-20(13)4-5-20)18-8-15(25-12-26-18)16-10-24-17(28-16)3-2-14(23)19(21)22/h2-3,8,10,12-13,19,23,27H,4-7,9,11H2,1H3,(H,24,28)/b3-2-,23-14-
InChIKeyIYTHYGYBMYPEFI-QDPIONKVSA-N
MW449.53 g/mol
LogP2.65
Rot. Bonds8

About N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide

N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide (PubChem CID 139358130) has the molecular formula C20H25F2N7OS and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
PubChem CID139358130
Molecular FormulaC20H25F2N7OS
Molecular Weight449.53 g/mol
Exact Mass449.18
IUPAC NameN-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC4(CC4)C(CNS(C)=O)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H25F2N7OS/c1-31(30)27-9-13-11-29(7-6-20(13)4-5-20)18-8-15(25-12-26-18)16-10-24-17(28-16)3-2-14(23)19(21)22/h2-3,8,10,12-13,19,23,27H,4-7,9,11H2,1H3,(H,24,28)/b3-2-,23-14-
InChIKeyIYTHYGYBMYPEFI-QDPIONKVSA-N
XLogP2.65
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide?
The IUPAC name of N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide (CID 139358130) is N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide?
The canonical SMILES for N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCC4(CC4)C(CNS(C)=O)C3)ncn2)[nH]1)C(F)F.
What is the InChIKey of N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide?
The InChIKey is IYTHYGYBMYPEFI-QDPIONKVSA-N. The full InChI is InChI=1S/C20H25F2N7OS/c1-31(30)27-9-13-11-29(7-6-20(13)4-5-20)18-8-15(25-12-26-18)16-10-24-17(28-16)3-2-14(23)19(21)22/h2-3,8,10,12-13,19,23,27H,4-7,9,11H2,1H3,(H,24,28)/b3-2-,23-14-.
What are the key properties of N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide?
N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide has a molecular weight of 449.53 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-azaspiro[2.5]octan-8-yl]methyl]methanesulfinamide is sourced from PubChem (CID 139358130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).