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

C18H23F2N7 — CID 153330858

IUPAC1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(N)CC(CC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7/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/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26)/b4-3-,22-13-
InChIKeyYAJSNQPDBIXNOT-ILXJMCGNSA-N
MW375.43 g/mol
LogP2.73
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

1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine (PubChem CID 153330858) has the molecular formula C18H23F2N7 and a molecular weight of 375.43 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.

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
PubChem CID153330858
Molecular FormulaC18H23F2N7
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(N)CC(CC)C3)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7/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/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26)/b4-3-,22-13-
InChIKeyYAJSNQPDBIXNOT-ILXJMCGNSA-N
XLogP2.73
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;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
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
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
(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-[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
(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
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
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
[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

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?
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 (CID 153330858) is 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine.
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?
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 is [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?
The InChIKey is YAJSNQPDBIXNOT-ILXJMCGNSA-N. The full InChI is InChI=1S/C18H23F2N7/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/h3-4,6-7,10-12,18,22H,2,5,8-9,21H2,1H3,(H,23,26)/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?
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine has a molecular weight of 375.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 153330858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).