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

C17H21F2N7 — CID 139358377

IUPAC1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(N)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7/c1-10-11(20)3-2-6-26(10)16-7-13(23-9-24-16)14-8-22-15(25-14)5-4-12(21)17(18)19/h4-5,7-11,17,21H,2-3,6,20H2,1H3,(H,22,25)/b5-4-,21-12-
InChIKeyFZVIXMPANGBROI-SKBBADCHSA-N
MW361.40 g/mol
LogP2.48
Rot. Bonds5

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

1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine (PubChem CID 139358377) has the molecular formula C17H21F2N7 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
PubChem CID139358377
Molecular FormulaC17H21F2N7
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
SMILES[H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(N)C3C)ncn2)[nH]1)C(F)F
InChIInChI=1S/C17H21F2N7/c1-10-11(20)3-2-6-26(10)16-7-13(23-9-24-16)14-8-22-15(25-14)5-4-12(21)17(18)19/h4-5,7-11,17,21H,2-3,6,20H2,1H3,(H,22,25)/b5-4-,21-12-
InChIKeyFZVIXMPANGBROI-SKBBADCHSA-N
XLogP2.48
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-2-methylpiperidin-3-amine?
The IUPAC name of 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine (CID 139358377) is 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-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]-2-methylpiperidin-3-amine?
The canonical SMILES for 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine is [H]/N=C(/C=C\c1ncc(-c2cc(N3CCCC(N)C3C)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]-2-methylpiperidin-3-amine?
The InChIKey is FZVIXMPANGBROI-SKBBADCHSA-N. The full InChI is InChI=1S/C17H21F2N7/c1-10-11(20)3-2-6-26(10)16-7-13(23-9-24-16)14-8-22-15(25-14)5-4-12(21)17(18)19/h4-5,7-11,17,21H,2-3,6,20H2,1H3,(H,22,25)/b5-4-,21-12-.
What are the key properties of 1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine?
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine has a molecular weight of 361.40 g/mol, XLogP of 2.48, 5 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]-2-methylpiperidin-3-amine is sourced from PubChem (CID 139358377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).