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

C20H27F2N7OS — CID 153331100

IUPAC1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3C(C)C(CNSC)OCC3(C)C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H27F2N7OS/c1-12-16(9-27-31-4)30-10-20(2,3)29(12)18-7-14(25-11-26-18)15-8-24-17(28-15)6-5-13(23)19(21)22/h5-8,11-12,16,19,23,27H,9-10H2,1-4H3,(H,24,28)/b6-5-,23-13-
InChIKeyJUNKSXRJCCWHGG-BGJIZWPQSA-N
MW451.55 g/mol
LogP3.40
Rot. Bonds8

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

1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine (PubChem CID 153331100) has the molecular formula C20H27F2N7OS and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine.

Molecular Properties

Compound Name1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
PubChem CID153331100
Molecular FormulaC20H27F2N7OS
Molecular Weight451.55 g/mol
Exact Mass451.20
IUPAC Name1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3C(C)C(CNSC)OCC3(C)C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C20H27F2N7OS/c1-12-16(9-27-31-4)30-10-20(2,3)29(12)18-7-14(25-11-26-18)15-8-24-17(28-15)6-5-13(23)19(21)22/h5-8,11-12,16,19,23,27H,9-10H2,1-4H3,(H,24,28)/b6-5-,23-13-
InChIKeyJUNKSXRJCCWHGG-BGJIZWPQSA-N
XLogP3.40
TPSA102.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
CID 153331168
1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
CID 153331023
N-[[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylmorpholin-2-yl]methyl]methanesulfinamide
CID 139357533
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine
CID 153331272
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
CID 153330857
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
CID 139358278
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
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
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfinamide
CID 139358628

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The IUPAC name of 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine (CID 153331100) is 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine.
What is the SMILES notation for 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The canonical SMILES for 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine is [H]/N=C(/C=C\c1ncc(-c2cc(N3C(C)C(CNSC)OCC3(C)C)ncn2)[nH]1)C(F)F.
What is the InChIKey of 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?
The InChIKey is JUNKSXRJCCWHGG-BGJIZWPQSA-N. The full InChI is InChI=1S/C20H27F2N7OS/c1-12-16(9-27-31-4)30-10-20(2,3)29(12)18-7-14(25-11-26-18)15-8-24-17(28-15)6-5-13(23)19(21)22/h5-8,11-12,16,19,23,27H,9-10H2,1-4H3,(H,24,28)/b6-5-,23-13-.
What are the key properties of 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine?
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine has a molecular weight of 451.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine is sourced from PubChem (CID 153331100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).