1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea

C25H36F2N6O2 — CID 91109983

IUPAC1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCN(C)CC2=C(N)c2ccc(F)c(F)c2)C(C)(C)C)CC1
InChIInChI=1S/C25H36F2N6O2/c1-25(2,3)22(23(34)33-12-10-31(4)11-13-33)30-24(35)29-20-8-9-32(5)15-17(20)21(28)16-6-7-18(26)19(27)14-16/h6-7,14,22H,8-13,15,28H2,1-5H3,(H,30,35)
InChIKeyHQYOUSDNDQPZRI-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.31
Rot. Bonds3

About 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea

1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (PubChem CID 91109983) has the molecular formula C25H36F2N6O2 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
PubChem CID91109983
Molecular FormulaC25H36F2N6O2
Molecular Weight490.60 g/mol
Exact Mass490.29
IUPAC Name1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCN1CCN(C(=O)C(NC(=O)N=C2CCN(C)CC2=C(N)c2ccc(F)c(F)c2)C(C)(C)C)CC1
InChIInChI=1S/C25H36F2N6O2/c1-25(2,3)22(23(34)33-12-10-31(4)11-13-33)30-24(35)29-20-8-9-32(5)15-17(20)21(28)16-6-7-18(26)19(27)14-16/h6-7,14,22H,8-13,15,28H2,1-5H3,(H,30,35)
InChIKeyHQYOUSDNDQPZRI-UHFFFAOYSA-N
XLogP2.31
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[(4-Fluorophenyl)methyl]-2,3-dioxopiperazin-1-YL}-N-[3-(piperidin-1-YL)propyl]butanamide
CID 53005723
3-amino-3-[(3R)-3-[3-(benzylamino)-2-oxopiperidin-1-yl]piperidin-1-yl]-2-fluoro-N'-methylprop-2-enimidamide
CID 68385733
1-[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-[(2S)-1-(4-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 89045019
(2S)-2-[[5-[C-(3,4-difluorophenyl)-N-methylcarbonimidoyl]-1-ethyl-3,6-dihydro-2H-pyridin-4-yl]carbamoylamino]-N,3,3-trimethylbutanamide
CID 89045105
2-[[4-[amino-(2,4,5-trifluorophenyl)methylidene]-1-methylpiperidin-3-ylidene]carbamoylamino]-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
CID 90713007
1-[3-[Amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]-3-(3,3-dimethyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 90729880
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]-3-[1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 90797402
2-[[2-[Amino-(3,4-difluorophenyl)methylidene]-4,4-dimethylcyclohexylidene]carbamoylamino]-3,3-dimethylbutanamide
CID 90810225
2-[[3-[amino-(3,4-difluorophenyl)methylidene]oxan-4-ylidene]carbamoylamino]-N-[3-(dimethylamino)propyl]-3,3-dimethylbutanamide
CID 90819074
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90858304
2-[[3-[amino-(3,4-difluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-ylidene]carbamoylamino]-N,3,3-trimethylbutanamide
CID 90984937
1-[3-[Amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[1-(3-hydroxypiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 91156739

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea (CID 91109983) is 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is CN1CCN(C(=O)C(NC(=O)N=C2CCN(C)CC2=C(N)c2ccc(F)c(F)c2)C(C)(C)C)CC1.
What is the InChIKey of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The InChIKey is HQYOUSDNDQPZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N6O2/c1-25(2,3)22(23(34)33-12-10-31(4)11-13-33)30-24(35)29-20-8-9-32(5)15-17(20)21(28)16-6-7-18(26)19(27)14-16/h6-7,14,22H,8-13,15,28H2,1-5H3,(H,30,35).
What are the key properties of 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea has a molecular weight of 490.60 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-3-[3,3-dimethyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]urea is sourced from PubChem (CID 91109983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).