4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate

C22H29BrFN6O2S- — CID 176961352

IUPAC4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate
SMILESCC(C)/N=C/C(=C(\N)c1cccc(Br)c1F)c1ccnc(NC2CCNCC2)n1.CS(=O)[O-]
InChIInChI=1S/C21H26BrFN6.CH4O2S/c1-13(2)27-12-16(20(24)15-4-3-5-17(22)19(15)23)18-8-11-26-21(29-18)28-14-6-9-25-10-7-14;1-4(2)3/h3-5,8,11-14,25H,6-7,9-10,24H2,1-2H3,(H,26,28,29);1H3,(H,2,3)/p-1/b20-16+,27-12+;
InChIKeyVYPIVQMYJINMAK-INIUUZTCSA-M
MW540.48 g/mol
LogP3.34
Rot. Bonds6

About 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate

4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate (PubChem CID 176961352) has the molecular formula C22H29BrFN6O2S- and a molecular weight of 540.48 g/mol. Its IUPAC name is 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate.

Molecular Properties

Compound Name4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate
PubChem CID176961352
Molecular FormulaC22H29BrFN6O2S-
Molecular Weight540.48 g/mol
Exact Mass539.12
IUPAC Name4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate
SMILESCC(C)/N=C/C(=C(\N)c1cccc(Br)c1F)c1ccnc(NC2CCNCC2)n1.CS(=O)[O-]
InChIInChI=1S/C21H26BrFN6.CH4O2S/c1-13(2)27-12-16(20(24)15-4-3-5-17(22)19(15)23)18-8-11-26-21(29-18)28-14-6-9-25-10-7-14;1-4(2)3/h3-5,8,11-14,25H,6-7,9-10,24H2,1-2H3,(H,26,28,29);1H3,(H,2,3)/p-1/b20-16+,27-12+;
InChIKeyVYPIVQMYJINMAK-INIUUZTCSA-M
XLogP3.34
TPSA128.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-piperidin-4-yl-4-propan-2-ylpyrimidin-2-amine
CID 58990485
2-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 70341229
4-methyl-N-piperidin-4-ylpyrimidin-2-amine
CID 59744254
2-amino-N'-[6-fluoro-5-(piperidin-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]benzenecarboximidamide
CID 177358789
2,6-dichlorobenzoyl chloride;(2,6-dichlorophenyl)-[4-[[4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;methane;4-(5-methylthiophen-2-yl)-N-piperidin-4-ylpyrimidin-2-amine;hydrochloride;hydroiodide
CID 160514651
N-(azepan-3-yl)-3-bromo-2-fluorobenzamide
CID 107956133
2-[[(3S,4R)-3-fluoropiperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 155612825
4-N-[4-[(E)-1-amino-3-methylimino-1-(oxan-4-yl)prop-1-en-2-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 168857400
[2-tert-butyl-5-[2-(piperidin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl] trifluoromethanesulfonate
CID 176961379
4-(1-aminoethyl)-N-cyclopropylpyrimidin-2-amine
CID 130595504
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate?
The IUPAC name of 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate (CID 176961352) is 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate.
What is the SMILES notation for 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate?
The canonical SMILES for 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate is CC(C)/N=C/C(=C(\N)c1cccc(Br)c1F)c1ccnc(NC2CCNCC2)n1.CS(=O)[O-].
What is the InChIKey of 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate?
The InChIKey is VYPIVQMYJINMAK-INIUUZTCSA-M. The full InChI is InChI=1S/C21H26BrFN6.CH4O2S/c1-13(2)27-12-16(20(24)15-4-3-5-17(22)19(15)23)18-8-11-26-21(29-18)28-14-6-9-25-10-7-14;1-4(2)3/h3-5,8,11-14,25H,6-7,9-10,24H2,1-2H3,(H,26,28,29);1H3,(H,2,3)/p-1/b20-16+,27-12+;.
What are the key properties of 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate?
4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate has a molecular weight of 540.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-amino-1-(3-bromo-2-fluorophenyl)-3-propan-2-yliminoprop-1-en-2-yl]-N-piperidin-4-ylpyrimidin-2-amine;methanesulfinate is sourced from PubChem (CID 176961352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).