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

C18H23F2N7 — CID 139358278

IUPAC[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CN)CCC3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7/c1-11-2-3-12(7-21)9-27(11)17-6-14(24-10-25-17)15-8-23-16(26-15)5-4-13(22)18(19)20/h4-6,8,10-12,18,22H,2-3,7,9,21H2,1H3,(H,23,26)/b5-4-,22-13-
InChIKeyKXQMCSFFVJQGJW-HNVAWHGLSA-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]-6-methylpiperidin-3-yl]methanamine

[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine (PubChem CID 139358278) 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]-6-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
PubChem CID139358278
Molecular FormulaC18H23F2N7
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CN)CCC3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C18H23F2N7/c1-11-2-3-12(7-21)9-27(11)17-6-14(24-10-25-17)15-8-23-16(26-15)5-4-13(22)18(19)20/h4-6,8,10-12,18,22H,2-3,7,9,21H2,1H3,(H,23,26)/b5-4-,22-13-
InChIKeyKXQMCSFFVJQGJW-HNVAWHGLSA-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'}

Analyze [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine with MolForge

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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]-6-methylpiperidin-3-yl]methanamine?
The IUPAC name of [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) is [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CC(CN)CCC3C)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]-6-methylpiperidin-3-yl]methanamine?
The InChIKey is KXQMCSFFVJQGJW-HNVAWHGLSA-N. The full InChI is InChI=1S/C18H23F2N7/c1-11-2-3-12(7-21)9-27(11)17-6-14(24-10-25-17)15-8-23-16(26-15)5-4-13(22)18(19)20/h4-6,8,10-12,18,22H,2-3,7,9,21H2,1H3,(H,23,26)/b5-4-,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]-6-methylpiperidin-3-yl]methanamine?
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine 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]-6-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 139358278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).