1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane

C20H29F2N7S — CID 153330857

IUPAC1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
SMILESCSC.[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(N)CC(CC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7.C2H6S/c1-2-11-5-12(21)9-27(8-11)17-6-14(24-10-25-17)15-7-23-16(26-15)4-3-13(22)18(19)20;1-3-2/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26);1-2H3/b4-3-,22-13-;
InChIKeyZWWVUSNQNMDDJI-HFYVKULBSA-N
MW437.56 g/mol
LogP3.71
Rot. Bonds6

About 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane

1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane (PubChem CID 153330857) has the molecular formula C20H29F2N7S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane.

Molecular Properties

Compound Name1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
PubChem CID153330857
Molecular FormulaC20H29F2N7S
Molecular Weight437.56 g/mol
Exact Mass437.22
IUPAC Name1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
SMILESCSC.[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(N)CC(CC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7.C2H6S/c1-2-11-5-12(21)9-27(8-11)17-6-14(24-10-25-17)15-7-23-16(26-15)4-3-13(22)18(19)20;1-3-2/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26);1-2H3/b4-3-,22-13-;
InChIKeyZWWVUSNQNMDDJI-HFYVKULBSA-N
XLogP3.71
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357690
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-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
CID 139358278
formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane
CID 153330889
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139358569
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
CID 153331146
(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
(Z)-4-[5-[6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-1,1-difluorobut-3-en-2-imine
CID 153330710
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane?
The IUPAC name of 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) is 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane.
What is the SMILES notation for 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane?
The canonical SMILES for 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane is CSC.[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(N)CC(CC)C3)ncn2)[nH]1)C(F)F.
What is the InChIKey of 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane?
The InChIKey is ZWWVUSNQNMDDJI-HFYVKULBSA-N. The full InChI is InChI=1S/C18H23F2N7.C2H6S/c1-2-11-5-12(21)9-27(8-11)17-6-14(24-10-25-17)15-7-23-16(26-15)4-3-13(22)18(19)20;1-3-2/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26);1-2H3/b4-3-,22-13-;.
What are the key properties of 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane?
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane has a molecular weight of 437.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane is sourced from PubChem (CID 153330857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).