2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine

C21H24F2N6 — CID 157045357

IUPAC2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine
SMILESC=Cc1c(N)nc(N2CCCC(C(=C/N)/C=N/C)C2)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6/c1-3-16-19(17-7-6-15(22)9-18(17)23)27-21(28-20(16)25)29-8-4-5-13(12-29)14(10-24)11-26-2/h3,6-7,9-11,13H,1,4-5,8,12,24H2,2H3,(H2,25,27,28)/b14-10+,26-11+
InChIKeyMJNKJFQOGBHNCO-GARPGXIGSA-N
MW398.46 g/mol
LogP3.41
Rot. Bonds5

About 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine

2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine (PubChem CID 157045357) has the molecular formula C21H24F2N6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine
PubChem CID157045357
Molecular FormulaC21H24F2N6
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine
SMILESC=Cc1c(N)nc(N2CCCC(C(=C/N)/C=N/C)C2)nc1-c1ccc(F)cc1F
InChIInChI=1S/C21H24F2N6/c1-3-16-19(17-7-6-15(22)9-18(17)23)27-21(28-20(16)25)29-8-4-5-13(12-29)14(10-24)11-26-2/h3,6-7,9-11,13H,1,4-5,8,12,24H2,2H3,(H2,25,27,28)/b14-10+,26-11+
InChIKeyMJNKJFQOGBHNCO-GARPGXIGSA-N
XLogP3.41
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93297628
(Z)-2-[amino(cyclopropyl)amino]-1-[1-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]pyrrolidin-3-yl]ethenamine;methanol
CID 177137153
ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93128084
N-(2,5-difluorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3224260
1-[5-amino-6-(2,4-difluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]ethanone
CID 170711840
azetidine;4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-methylmorpholine
CID 166121345
(R)-(1-cyclopropylpyrazol-4-yl)-[(2R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]morpholin-2-yl]methanol
CID 166121533
4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-1,4-oxazepane
CID 166122258
1-(4-fluoro-2-methylphenyl)piperidin-3-amine
CID 54594111
1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
3-tert-butyl-2-cyclopropyl-5-(2,4-difluorophenyl)imidazol-4-amine
CID 62218779
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine?
The IUPAC name of 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine (CID 157045357) is 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine?
The canonical SMILES for 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine is C=Cc1c(N)nc(N2CCCC(C(=C/N)/C=N/C)C2)nc1-c1ccc(F)cc1F.
What is the InChIKey of 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine?
The InChIKey is MJNKJFQOGBHNCO-GARPGXIGSA-N. The full InChI is InChI=1S/C21H24F2N6/c1-3-16-19(17-7-6-15(22)9-18(17)23)27-21(28-20(16)25)29-8-4-5-13(12-29)14(10-24)11-26-2/h3,6-7,9-11,13H,1,4-5,8,12,24H2,2H3,(H2,25,27,28)/b14-10+,26-11+.
What are the key properties of 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine?
2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine has a molecular weight of 398.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]piperidin-1-yl]-6-(2,4-difluorophenyl)-5-ethenylpyrimidin-4-amine is sourced from PubChem (CID 157045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).