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

C19H25F2N7OS — CID 153331023

IUPAC1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(OC)C(CNSC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H25F2N7OS/c1-29-16-5-6-28(10-12(16)8-26-30-2)18-7-14(24-11-25-18)15-9-23-17(27-15)4-3-13(22)19(20)21/h3-4,7,9,11-12,16,19,22,26H,5-6,8,10H2,1-2H3,(H,23,27)/b4-3-,22-13-
InChIKeyRUIXKVNFWTXHPB-ILXJMCGNSA-N
MW437.52 g/mol
LogP2.87
Rot. Bonds9

About 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

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 (PubChem CID 153331023) has the molecular formula C19H25F2N7OS and a molecular weight of 437.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
PubChem CID153331023
Molecular FormulaC19H25F2N7OS
Molecular Weight437.52 g/mol
Exact Mass437.18
IUPAC Name1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(OC)C(CNSC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C19H25F2N7OS/c1-29-16-5-6-28(10-12(16)8-26-30-2)18-7-14(24-11-25-18)15-9-23-17(27-15)4-3-13(22)19(20)21/h3-4,7,9,11-12,16,19,22,26H,5-6,8,10H2,1-2H3,(H,23,27)/b4-3-,22-13-
InChIKeyRUIXKVNFWTXHPB-ILXJMCGNSA-N
XLogP2.87
TPSA102.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.87
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-[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
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-[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]-3,5,5-trimethylmorpholin-2-yl]-N-methylsulfanylmethanamine
CID 153331100
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
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
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
2-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 139358321
(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358999
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCC(OC)C(CNSC)C3)ncn2)[nH]1)C(F)F.
What is the InChIKey of 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?
The InChIKey is RUIXKVNFWTXHPB-ILXJMCGNSA-N. The full InChI is InChI=1S/C19H25F2N7OS/c1-29-16-5-6-28(10-12(16)8-26-30-2)18-7-14(24-11-25-18)15-9-23-17(27-15)4-3-13(22)19(20)21/h3-4,7,9,11-12,16,19,22,26H,5-6,8,10H2,1-2H3,(H,23,27)/b4-3-,22-13-.
What are the key properties of 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?
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 has a molecular weight of 437.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153331023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).